(6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

C28H32N2O2 — CID 145138958

IUPAC(6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CCC12
InChIInChI=1S/C28H32N2O2/c1-20-23-13-14-24-27(28(23,2)17-15-25(20)31)29-26(30(24)22-11-7-4-8-12-22)16-18-32-19-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3/t20-,23?,28-/m0/s1
InChIKeyMLAUISYYQKGWPY-BYGYQDPQSA-N
MW428.58 g/mol
LogP5.45
Rot. Bonds6

About (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

(6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (PubChem CID 145138958) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
PubChem CID145138958
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name(6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CCC12
InChIInChI=1S/C28H32N2O2/c1-20-23-13-14-24-27(28(23,2)17-15-25(20)31)29-26(30(24)22-11-7-4-8-12-22)16-18-32-19-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3/t20-,23?,28-/m0/s1
InChIKeyMLAUISYYQKGWPY-BYGYQDPQSA-N
XLogP5.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (CID 145138958) is (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is C[C@@H]1C(=O)CC[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CCC12.
What is the InChIKey of (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The InChIKey is MLAUISYYQKGWPY-BYGYQDPQSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-20-23-13-14-24-27(28(23,2)17-15-25(20)31)29-26(30(24)22-11-7-4-8-12-22)16-18-32-19-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3/t20-,23?,28-/m0/s1.
What are the key properties of (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
(6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one has a molecular weight of 428.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 145138958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).