(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C28H48N2O2 — CID 118718162

IUPAC(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48N2O2/c1-5-6-7-8-9-10-19-29-26(32)23-13-12-21-20-11-14-24-28(3,18-16-25(31)30(24)4)22(20)15-17-27(21,23)2/h20-24H,5-19H2,1-4H3,(H,29,32)/t20-,21-,22-,23+,24?,27-,28+/m0/s1
InChIKeyBFTLGLGNLAVSON-WPWDJKIZSA-N
MW444.70 g/mol
LogP5.94
Rot. Bonds8

About (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 118718162) has the molecular formula C28H48N2O2 and a molecular weight of 444.70 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID118718162
Molecular FormulaC28H48N2O2
Molecular Weight444.70 g/mol
Exact Mass444.37
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48N2O2/c1-5-6-7-8-9-10-19-29-26(32)23-13-12-21-20-11-14-24-28(3,18-16-25(31)30(24)4)22(20)15-17-27(21,23)2/h20-24H,5-19H2,1-4H3,(H,29,32)/t20-,21-,22-,23+,24?,27-,28+/m0/s1
InChIKeyBFTLGLGNLAVSON-WPWDJKIZSA-N
XLogP5.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide with MolForge

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Related Compounds

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(1R,4S,9aR,11aR)-4,6,9a,11a-tetramethyl-1-(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
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N-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pentylformamide
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1,4,4a,6a-Tetramethyl-2-oxo-hexadecahydro-indeno[5,4-f]quinoline-7-carboxylic acid diethylamide
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4a,6a-Dimethyl-2-oxo-hexadecahydro-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide
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(4S,9aR,11aR)-4-ethyl-6,9a,11a-trimethyl-1-(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
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(4S,9aR,11aR)-4,9a,11a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 118718162) is (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is BFTLGLGNLAVSON-WPWDJKIZSA-N. The full InChI is InChI=1S/C28H48N2O2/c1-5-6-7-8-9-10-19-29-26(32)23-13-12-21-20-11-14-24-28(3,18-16-25(31)30(24)4)22(20)15-17-27(21,23)2/h20-24H,5-19H2,1-4H3,(H,29,32)/t20-,21-,22-,23+,24?,27-,28+/m0/s1.
What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 444.70 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 118718162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).