[(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone

C29H29N3O2 — CID 91663505

IUPAC[(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCOc1ccc(Cc2cccc3c2C2CCCN(C(=O)c4ccc5nc[nH]c5c4)[C@H]2CC3)cc1
InChIInChI=1S/C29H29N3O2/c1-34-23-11-7-19(8-12-23)16-21-5-2-4-20-10-14-27-24(28(20)21)6-3-15-32(27)29(33)22-9-13-25-26(17-22)31-18-30-25/h2,4-5,7-9,11-13,17-18,24,27H,3,6,10,14-16H2,1H3,(H,30,31)/t24?,27-/m0/s1
InChIKeyVFUOTBTUJHQZEI-WKDCXCOVSA-N
MW451.57 g/mol
LogP5.50
Rot. Bonds4

About [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone

[(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 91663505) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID91663505
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name[(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCOc1ccc(Cc2cccc3c2C2CCCN(C(=O)c4ccc5nc[nH]c5c4)[C@H]2CC3)cc1
InChIInChI=1S/C29H29N3O2/c1-34-23-11-7-19(8-12-23)16-21-5-2-4-20-10-14-27-24(28(20)21)6-3-15-32(27)29(33)22-9-13-25-26(17-22)31-18-30-25/h2,4-5,7-9,11-13,17-18,24,27H,3,6,10,14-16H2,1H3,(H,30,31)/t24?,27-/m0/s1
InChIKeyVFUOTBTUJHQZEI-WKDCXCOVSA-N
XLogP5.50
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (CID 91663505) is [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is COc1ccc(Cc2cccc3c2C2CCCN(C(=O)c4ccc5nc[nH]c5c4)[C@H]2CC3)cc1.
What is the InChIKey of [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is VFUOTBTUJHQZEI-WKDCXCOVSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-34-23-11-7-19(8-12-23)16-21-5-2-4-20-10-14-27-24(28(20)21)6-3-15-32(27)29(33)22-9-13-25-26(17-22)31-18-30-25/h2,4-5,7-9,11-13,17-18,24,27H,3,6,10,14-16H2,1H3,(H,30,31)/t24?,27-/m0/s1.
What are the key properties of [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 451.57 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-10-[(4-methoxyphenyl)methyl]-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 91663505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).