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

C29H41NO3 — CID 57166650

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

(3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide (PubChem CID 57166650) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide
• PubChem CID: 57166650
• Molecular Formula: C29H41NO3
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.31
• IUPAC Name: (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide
• SMILES: C[C@]12CC[C@@H]3[C@@H](CCC4OC(=O)C=C[C@@]43C)[C@@H]1CC(C(=O)NC13CC4CC(CC(C4)C1)C3)C2
• InChI: InChI=1S/C29H41NO3/c1-27-7-5-22-21(3-4-24-28(22,2)8-6-25(31)33-24)23(27)12-20(16-27)26(32)30-29-13-17-9-18(14-29)11-19(10-17)15-29/h6,8,17-24H,3-5,7,9-16H2,1-2H3,(H,30,32)/t17?,18?,19?,20?,21-,22-,23+,24?,27-,28-,29?/m1/s1
• InChIKey: RSHZNIXGZKNZCF-QCWOTMDRSA-N
• XLogP: 5.41
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide (CID 57166650) is (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide is C[C@]12CC[C@@H]3[C@@H](CCC4OC(=O)C=C[C@@]43C)[C@@H]1CC(C(=O)NC13CC4CC(CC(C4)C1)C3)C2.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide?

The InChIKey is RSHZNIXGZKNZCF-QCWOTMDRSA-N. The full InChI is InChI=1S/C29H41NO3/c1-27-7-5-22-21(3-4-24-28(22,2)8-6-25(31)33-24)23(27)12-20(16-27)26(32)30-29-13-17-9-18(14-29)11-19(10-17)15-29/h6,8,17-24H,3-5,7,9-16H2,1-2H3,(H,30,32)/t17?,18?,19?,20?,21-,22-,23+,24?,27-,28-,29?/m1/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide?

(3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide has a molecular weight of 451.65 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aR)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide is sourced from PubChem (CID 57166650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).