(4aS,8aR)-4-(3,4-Dimethoxyphenyl)-2-[1-(5-dimethylamino-naphthalene-1-sulfonyl)-piperidin-4-yl]-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

HCID 10153262
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Basic information

Standard SMILES
COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5c(N(C)C)cccc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey
IDSNOSDXUZNXFS-RRPNLBNLSA-N
Molecular formula
C33H38N4O5S
Average molar mass
602.7 g/mol
Monoisotopic mass
602.2562915

Names & identifiers

Preferred name
(4aS,8aR)-4-(3,4-Dimethoxyphenyl)-2-[1-(5-dimethylamino-naphthalene-1-sulfonyl)-piperidin-4-yl]-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
IUPAC
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one

Names & synonyms

SCHEMBL2887539IDSNOSDXUZNXFS-RRPNLBNLSA-N(4aS,8aR)-4-(3,4-Dimethoxyphenyl)-2-[1-(5-dimethylamino-naphthalene-1-sulfonyl)-piperidin-4-yl]-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

Database identifiers

PubChem CID
10153262

Properties

Computed structural properties

XLogP
5
Topological polar surface area
100 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
8
Rotatable bonds
7
Heavy atoms
43

Related reactions

2 records
New reaction record

Compound notes

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