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

C29H45N2O2+ — CID 67825074

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

(1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide (PubChem CID 67825074) has the molecular formula C29H45N2O2+ and a molecular weight of 453.69 g/mol. Its IUPAC name is (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide
• PubChem CID: 67825074
• Molecular Formula: C29H45N2O2+
• Molecular Weight: 453.69 g/mol
• Exact Mass: 453.35
• IUPAC Name: (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide
• SMILES: C[C@]12CC[N+](=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC3C4CC5CC(C4)CC3C5)CC[C@@H]12
• InChI: InChI=1S/C29H44N2O2/c1-28-9-10-31(33)16-21(28)3-4-22-23-5-6-25(29(23,2)8-7-24(22)28)27(32)30-26-19-12-17-11-18(14-19)15-20(26)13-17/h17-26H,3-16H2,1-2H3/p+1/t17?,18?,19?,20?,21-,22-,23-,24-,25+,26?,28-,29-/m0/s1
• InChIKey: YLMQGRRIICDMRN-YTOVUESHSA-O
• XLogP: 5.58
• TPSA: 49.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide?

The IUPAC name of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide (CID 67825074) is (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide.

What is the SMILES notation for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide?

The canonical SMILES for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide is C[C@]12CC[N+](=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC3C4CC5CC(C4)CC3C5)CC[C@@H]12.

What is the InChIKey of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide?

The InChIKey is YLMQGRRIICDMRN-YTOVUESHSA-O. The full InChI is InChI=1S/C29H44N2O2/c1-28-9-10-31(33)16-21(28)3-4-22-23-5-6-25(29(23,2)8-7-24(22)28)27(32)30-26-19-12-17-11-18(14-19)15-20(26)13-17/h17-26H,3-16H2,1-2H3/p+1/t17?,18?,19?,20?,21-,22-,23-,24-,25+,26?,28-,29-/m0/s1.

What are the key properties of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide?

(1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide has a molecular weight of 453.69 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-7-ium-1-carboxamide is sourced from PubChem (CID 67825074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).