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

C29H41NO3 — CID 57217137

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
SMILESC[C@]12C=CC(=O)OC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC3C4CC5CC(C4)CC3C5)CC[C@@H]12
InChIInChI=1S/C29H41NO3/c1-28-9-7-22-20(3-6-24-29(22,2)10-8-25(31)33-24)21(28)4-5-23(28)27(32)30-26-18-12-16-11-17(14-18)15-19(26)13-16/h8,10,16-24,26H,3-7,9,11-15H2,1-2H3,(H,30,32)/t16?,17?,18?,19?,20-,21-,22+,23?,24?,26?,28-,29+/m0/s1
InChIKeyNVJPLPMZDBSMAI-PNHZTPBISA-N
MW451.65 g/mol
LogP5.27
Rot. Bonds2

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

(3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide (PubChem CID 57217137) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
PubChem CID57217137
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
SMILESC[C@]12C=CC(=O)OC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC3C4CC5CC(C4)CC3C5)CC[C@@H]12
InChIInChI=1S/C29H41NO3/c1-28-9-7-22-20(3-6-24-29(22,2)10-8-25(31)33-24)21(28)4-5-23(28)27(32)30-26-18-12-16-11-17(14-18)15-19(26)13-16/h8,10,16-24,26H,3-7,9,11-15H2,1-2H3,(H,30,32)/t16?,17?,18?,19?,20-,21-,22+,23?,24?,26?,28-,29+/m0/s1
InChIKeyNVJPLPMZDBSMAI-PNHZTPBISA-N
XLogP5.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide (CID 57217137) is (3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide is C[C@]12C=CC(=O)OC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC3C4CC5CC(C4)CC3C5)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The InChIKey is NVJPLPMZDBSMAI-PNHZTPBISA-N. The full InChI is InChI=1S/C29H41NO3/c1-28-9-7-22-20(3-6-24-29(22,2)10-8-25(31)33-24)21(28)4-5-23(28)27(32)30-26-18-12-16-11-17(14-18)15-19(26)13-16/h8,10,16-24,26H,3-7,9,11-15H2,1-2H3,(H,30,32)/t16?,17?,18?,19?,20-,21-,22+,23?,24?,26?,28-,29+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide has a molecular weight of 451.65 g/mol, XLogP of 5.27, 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,11aS)-N-(2-adamantyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide is sourced from PubChem (CID 57217137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).