3-Tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1h-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol

HCID 1224

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Basic information

Standard SMILES: CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1
InChIKey: ZZJYIKPMDIWRSN-UHFFFAOYSA-N
Molecular formula: C25H31NO
Average molar mass: 361.5 g/mol
Monoisotopic mass: 361.24056461

Names & identifiers

Preferred name: 3-Tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1h-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol
IUPAC: 6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol

Names & synonyms

51152-91-13-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1h-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-olCHEMBL13035SCHEMBL122822BDBM86721DTXSID50860535NSC_37459CAS_51152-91-1DB-071313DB-072123L000016

Database identifiers

PubChem CID: 1224
DTXSID: DTXSID50860535
ChEMBL: CHEMBL13035
Nikkaji: J1.172.771I

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 27
Formal charge: 0
Complexity: 553

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Compound notes

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