(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide

C29H44N2O2 — CID 57227837

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)NC45CC6CC(CC(C6)C4)C5)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C29H44N2O2/c1-27-8-3-4-22(27)20-5-6-24-28(2,23(20)7-9-27)16-21(25(32)30-24)26(33)31-29-13-17-10-18(14-29)12-19(11-17)15-29/h17-24H,3-16H2,1-2H3,(H,30,32)(H,31,33)/t17?,18?,19?,20-,21?,22-,23+,24?,27-,28+,29?/m0/s1
InChIKeySUNMZERCGQPXIF-ZLBMYPKCSA-N
MW452.68 g/mol
LogP5.21
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57227837) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
PubChem CID57227837
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)NC45CC6CC(CC(C6)C4)C5)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C29H44N2O2/c1-27-8-3-4-22(27)20-5-6-24-28(2,23(20)7-9-27)16-21(25(32)30-24)26(33)31-29-13-17-10-18(14-29)12-19(11-17)15-29/h17-24H,3-16H2,1-2H3,(H,30,32)(H,31,33)/t17?,18?,19?,20-,21?,22-,23+,24?,27-,28+,29?/m0/s1
InChIKeySUNMZERCGQPXIF-ZLBMYPKCSA-N
XLogP5.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide with MolForge

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Related Compounds

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CID 57325083
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(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-8-silyloxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 173319901
(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-2,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57227837) is (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide is C[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)NC45CC6CC(CC(C6)C4)C5)C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is SUNMZERCGQPXIF-ZLBMYPKCSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-27-8-3-4-22(27)20-5-6-24-28(2,23(20)7-9-27)16-21(25(32)30-24)26(33)31-29-13-17-10-18(14-29)12-19(11-17)15-29/h17-24H,3-16H2,1-2H3,(H,30,32)(H,31,33)/t17?,18?,19?,20-,21?,22-,23+,24?,27-,28+,29?/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 452.68 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57227837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).