[(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone

C25H27N3O2 — CID 67969113

IUPAC[(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]2c3cc(C4CCOCC4)ccc3C[C@@H]21
InChIInChI=1S/C25H27N3O2/c29-25(19-5-6-22-23(13-19)27-15-26-22)28-9-1-2-20-21-12-17(16-7-10-30-11-8-16)3-4-18(21)14-24(20)28/h3-6,12-13,15-16,20,24H,1-2,7-11,14H2,(H,26,27)/t20-,24+/m1/s1
InChIKeyRGNUWCSONAQZKC-YKSBVNFPSA-N
MW401.51 g/mol
LogP4.40
Rot. Bonds2

About [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone

[(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 67969113) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID67969113
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name[(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]2c3cc(C4CCOCC4)ccc3C[C@@H]21
InChIInChI=1S/C25H27N3O2/c29-25(19-5-6-22-23(13-19)27-15-26-22)28-9-1-2-20-21-12-17(16-7-10-30-11-8-16)3-4-18(21)14-24(20)28/h3-6,12-13,15-16,20,24H,1-2,7-11,14H2,(H,26,27)/t20-,24+/m1/s1
InChIKeyRGNUWCSONAQZKC-YKSBVNFPSA-N
XLogP4.40
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
3H-benzimidazol-5-yl-(7-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-3-yl)methanone
CID 67346152
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
3H-benzimidazol-5-yl-[6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]methanone
CID 67224289
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
CID 67223418
[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 67224244
methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
CID 67987949
N-[(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-7-yl]methanesulfonamide
CID 67223326
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602
(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile
CID 91663492

Frequently Asked Questions

What is the IUPAC name of [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone (CID 67969113) is [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone is O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]2c3cc(C4CCOCC4)ccc3C[C@@H]21.
What is the InChIKey of [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is RGNUWCSONAQZKC-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-25(19-5-6-22-23(13-19)27-15-26-22)28-9-1-2-20-21-12-17(16-7-10-30-11-8-16)3-4-18(21)14-24(20)28/h3-6,12-13,15-16,20,24H,1-2,7-11,14H2,(H,26,27)/t20-,24+/m1/s1.
What are the key properties of [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 401.51 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 67969113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).