N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide

C28H34N2O3 — CID 35576257

About N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide

N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide (PubChem CID 35576257) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide
• PubChem CID: 35576257
• Molecular Formula: C28H34N2O3
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.26
• IUPAC Name: N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide
• SMILES: Cc1ccc2c(=O)cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)oc2c1C
• InChI: InChI=1S/C28H34N2O3/c1-18-8-13-22-24(31)16-25(33-26(22)19(18)2)27(32)29-17-23(30-14-6-7-15-30)20-9-11-21(12-10-20)28(3,4)5/h8-13,16,23H,6-7,14-15,17H2,1-5H3,(H,29,32)/t23-/m1/s1
• InChIKey: CTIKNICYOVLSOE-HSZRJFAPSA-N
• XLogP: 5.27
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide (CID 35576257) is N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide is Cc1ccc2c(=O)cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)oc2c1C.

What is the InChIKey of N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide?

The InChIKey is CTIKNICYOVLSOE-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-18-8-13-22-24(31)16-25(33-26(22)19(18)2)27(32)29-17-23(30-14-6-7-15-30)20-9-11-21(12-10-20)28(3,4)5/h8-13,16,23H,6-7,14-15,17H2,1-5H3,(H,29,32)/t23-/m1/s1.

What are the key properties of N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide?

N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35576257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).