(3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

C24H27N3O — CID 58159020

IUPAC(3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESC[C@H]1CCCC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O
InChIInChI=1S/C24H27N3O/c1-16-8-5-6-11-18-14-15-21(27(18)24(16)28)23-25-20-13-7-12-19(22(20)26-23)17-9-3-2-4-10-17/h2-4,7,9-10,12-13,16,18,21H,5-6,8,11,14-15H2,1H3,(H,25,26)/t16-,18-,21-/m0/s1
InChIKeyCDDWPPDVAFEOMH-MDKPJZGXSA-N
MW373.50 g/mol
LogP5.47
Rot. Bonds2

About (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

(3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 58159020) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID58159020
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name(3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESC[C@H]1CCCC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O
InChIInChI=1S/C24H27N3O/c1-16-8-5-6-11-18-14-15-21(27(18)24(16)28)23-25-20-13-7-12-19(22(20)26-23)17-9-3-2-4-10-17/h2-4,7,9-10,12-13,16,18,21H,5-6,8,11,14-15H2,1H3,(H,25,26)/t16-,18-,21-/m0/s1
InChIKeyCDDWPPDVAFEOMH-MDKPJZGXSA-N
XLogP5.47
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 58159020) is (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is C[C@H]1CCCC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is CDDWPPDVAFEOMH-MDKPJZGXSA-N. The full InChI is InChI=1S/C24H27N3O/c1-16-8-5-6-11-18-14-15-21(27(18)24(16)28)23-25-20-13-7-12-19(22(20)26-23)17-9-3-2-4-10-17/h2-4,7,9-10,12-13,16,18,21H,5-6,8,11,14-15H2,1H3,(H,25,26)/t16-,18-,21-/m0/s1.
What are the key properties of (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 373.50 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 58159020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).