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

C29H44N2O2 — CID 154446762

IUPAC(3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide
SMILESC[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@]12C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H44N2O2/c1-26-8-3-9-29(26,25(33)31-28-15-18-12-19(16-28)14-20(13-18)17-28)22-4-5-23-27(2,21(22)6-10-26)11-7-24(32)30-23/h18-23H,3-17H2,1-2H3,(H,30,32)(H,31,33)/t18?,19?,20?,21-,22+,23+,26-,27+,28?,29-/m0/s1
InChIKeyKWHGKMSRIOKUMD-QBYCPZCHSA-N
MW452.68 g/mol
LogP5.35
Rot. Bonds2

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

(3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide (PubChem CID 154446762) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is (3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide.

Molecular Properties

Compound Name(3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide
PubChem CID154446762
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC Name(3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide
SMILESC[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@]12C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H44N2O2/c1-26-8-3-9-29(26,25(33)31-28-15-18-12-19(16-28)14-20(13-18)17-28)22-4-5-23-27(2,21(22)6-10-26)11-7-24(32)30-23/h18-23H,3-17H2,1-2H3,(H,30,32)(H,31,33)/t18?,19?,20?,21-,22+,23+,26-,27+,28?,29-/m0/s1
InChIKeyKWHGKMSRIOKUMD-QBYCPZCHSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide?
The IUPAC name of (3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide (CID 154446762) is (3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide.
What is the SMILES notation for (3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide?
The canonical SMILES for (3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide is C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@]12C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide?
The InChIKey is KWHGKMSRIOKUMD-QBYCPZCHSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-26-8-3-9-29(26,25(33)31-28-15-18-12-19(16-28)14-20(13-18)17-28)22-4-5-23-27(2,21(22)6-10-26)11-7-24(32)30-23/h18-23H,3-17H2,1-2H3,(H,30,32)(H,31,33)/t18?,19?,20?,21-,22+,23+,26-,27+,28?,29-/m0/s1.
What are the key properties of (3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide?
(3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide has a molecular weight of 452.68 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,5aR,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-3a-carboxamide is sourced from PubChem (CID 154446762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).