(3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C28H46N2O3 — CID 67857408

IUPAC(3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCCCCCCCCNC(=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3C(O)C[C@]12C
InChIInChI=1S/C28H46N2O3/c1-5-6-7-8-9-10-17-29-26(33)21-13-12-20-19-11-14-23-27(2,16-15-24(32)30(23)4)25(19)22(31)18-28(20,21)3/h15-16,19-23,25,31H,5-14,17-18H2,1-4H3,(H,29,33)/t19-,20-,21?,22?,23?,25-,27-,28-/m0/s1
InChIKeyREKQXKMXJXYLDL-PVACRBRJSA-N
MW458.69 g/mol
LogP4.69
Rot. Bonds8

About (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67857408) has the molecular formula C28H46N2O3 and a molecular weight of 458.69 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID67857408
Molecular FormulaC28H46N2O3
Molecular Weight458.69 g/mol
Exact Mass458.35
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCCCCCCCCNC(=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3C(O)C[C@]12C
InChIInChI=1S/C28H46N2O3/c1-5-6-7-8-9-10-17-29-26(33)21-13-12-20-19-11-14-23-27(2,16-15-24(32)30(23)4)25(19)22(31)18-28(20,21)3/h15-16,19-23,25,31H,5-14,17-18H2,1-4H3,(H,29,33)/t19-,20-,21?,22?,23?,25-,27-,28-/m0/s1
InChIKeyREKQXKMXJXYLDL-PVACRBRJSA-N
XLogP4.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-(2-methylpropyl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67857520
1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-butylurea
CID 70270275
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-N-(2-methylpropyl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57033704
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11604359
N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2-(3-fluorophenyl)ethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10275846
(3aS,3bS,9aR,9bR,11aS)-N-[(3,4-difluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69355132
N-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]octadecanamide
CID 67614223
(3aS,3bS,9aR,9bR,11aS)-1-(2,2-dimethylpentanoyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57194066
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10114859
(3aS,3bS,9aR,9bR,11aS)-1-[2-(hexylamino)-1,3-thiazol-4-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 87780982
1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-ethylurea
CID 69195777

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 67857408) is (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CCCCCCCCNC(=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3C(O)C[C@]12C.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is REKQXKMXJXYLDL-PVACRBRJSA-N. The full InChI is InChI=1S/C28H46N2O3/c1-5-6-7-8-9-10-17-29-26(33)21-13-12-20-19-11-14-23-27(2,16-15-24(32)30(23)4)25(19)22(31)18-28(20,21)3/h15-16,19-23,25,31H,5-14,17-18H2,1-4H3,(H,29,33)/t19-,20-,21?,22?,23?,25-,27-,28-/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 458.69 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-10-hydroxy-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67857408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).