(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C27H47NO2 — CID 15293085

IUPAC(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H47NO2/c1-17(2)8-7-9-18(3)19-10-11-20-25-21(12-14-26(19,20)4)27(5)15-13-24(30)28(6)23(27)16-22(25)29/h17-23,25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23-,25+,26-,27-/m1/s1
InChIKeyPBOQFXIHZVVFHJ-JWEXLMSXSA-N
MW417.68 g/mol
LogP5.90
Rot. Bonds5

About (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 15293085) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID15293085
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H47NO2/c1-17(2)8-7-9-18(3)19-10-11-20-25-21(12-14-26(19,20)4)27(5)15-13-24(30)28(6)23(27)16-22(25)29/h17-23,25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23-,25+,26-,27-/m1/s1
InChIKeyPBOQFXIHZVVFHJ-JWEXLMSXSA-N
XLogP5.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-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,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 15293085) is (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is PBOQFXIHZVVFHJ-JWEXLMSXSA-N. The full InChI is InChI=1S/C27H47NO2/c1-17(2)8-7-9-18(3)19-10-11-20-25-21(12-14-26(19,20)4)27(5)15-13-24(30)28(6)23(27)16-22(25)29/h17-23,25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23-,25+,26-,27-/m1/s1.
What are the key properties of (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 417.68 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 15293085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).