N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide

C29H36N2O3 — CID 35671550

About N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide

N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide (PubChem CID 35671550) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
• PubChem CID: 35671550
• Molecular Formula: C29H36N2O3
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.27
• IUPAC Name: N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
• SMILES: Cc1cc(C)c2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2c1
• InChI: InChI=1S/C29H36N2O3/c1-19-15-20(2)27-23(16-19)25(32)17-26(34-27)28(33)30-18-24(31-13-7-6-8-14-31)21-9-11-22(12-10-21)29(3,4)5/h9-12,15-17,24H,6-8,13-14,18H2,1-5H3,(H,30,33)/t24-/m1/s1
• InChIKey: GPEMMCPLJXLZSV-XMMPIXPASA-N
• XLogP: 5.66
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.66
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-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide (CID 35671550) is N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide is Cc1cc(C)c2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)cc(=O)c2c1.

What is the InChIKey of N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

The InChIKey is GPEMMCPLJXLZSV-XMMPIXPASA-N. The full InChI is InChI=1S/C29H36N2O3/c1-19-15-20(2)27-23(16-19)25(32)17-26(34-27)28(33)30-18-24(31-13-7-6-8-14-31)21-9-11-22(12-10-21)29(3,4)5/h9-12,15-17,24H,6-8,13-14,18H2,1-5H3,(H,30,33)/t24-/m1/s1.

What are the key properties of N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 5.66, 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-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35671550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).