(1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C29H37N3O2 — CID 69437283

IUPAC(1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC(=O)c1ccc2nc(C[C@H]3CC[C@H]4[C@@H]5CC[C@H]6N(C)C(=O)C=C[C@]6(C)[C@H]5CC[C@]34C)[nH]c2c1
InChIInChI=1S/C29H37N3O2/c1-17(33)18-5-9-23-24(15-18)31-26(30-23)16-19-6-8-21-20-7-10-25-29(3,14-12-27(34)32(25)4)22(20)11-13-28(19,21)2/h5,9,12,14-15,19-22,25H,6-8,10-11,13,16H2,1-4H3,(H,30,31)/t19-,20+,21+,22+,25-,28-,29-/m1/s1
InChIKeyRBDPNHDXSSMEKT-LPMXWLEDSA-N
MW459.63 g/mol
LogP5.56
Rot. Bonds3

About (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 69437283) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID69437283
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name(1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC(=O)c1ccc2nc(C[C@H]3CC[C@H]4[C@@H]5CC[C@H]6N(C)C(=O)C=C[C@]6(C)[C@H]5CC[C@]34C)[nH]c2c1
InChIInChI=1S/C29H37N3O2/c1-17(33)18-5-9-23-24(15-18)31-26(30-23)16-19-6-8-21-20-7-10-25-29(3,14-12-27(34)32(25)4)22(20)11-13-28(19,21)2/h5,9,12,14-15,19-22,25H,6-8,10-11,13,16H2,1-4H3,(H,30,31)/t19-,20+,21+,22+,25-,28-,29-/m1/s1
InChIKeyRBDPNHDXSSMEKT-LPMXWLEDSA-N
XLogP5.56
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 69437283) is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CC(=O)c1ccc2nc(C[C@H]3CC[C@H]4[C@@H]5CC[C@H]6N(C)C(=O)C=C[C@]6(C)[C@H]5CC[C@]34C)[nH]c2c1.
What is the InChIKey of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is RBDPNHDXSSMEKT-LPMXWLEDSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-17(33)18-5-9-23-24(15-18)31-26(30-23)16-19-6-8-21-20-7-10-25-29(3,14-12-27(34)32(25)4)22(20)11-13-28(19,21)2/h5,9,12,14-15,19-22,25H,6-8,10-11,13,16H2,1-4H3,(H,30,31)/t19-,20+,21+,22+,25-,28-,29-/m1/s1.
What are the key properties of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 459.63 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-[(6-acetyl-1H-benzimidazol-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 69437283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).