N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide

C35H42N6O3 — CID 68857150

About N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 68857150) has the molecular formula C35H42N6O3 and a molecular weight of 594.76 g/mol. Its IUPAC name is N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide
• PubChem CID: 68857150
• Molecular Formula: C35H42N6O3
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.33
• IUPAC Name: N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(CNc2cc(N)c(N3CCC(C)(O)CC3)cn2)c1
• InChI: InChI=1S/C35H42N6O3/c1-22-27(7-6-8-29(22)40-33(43)23-9-11-26(12-10-23)34(2,3)4)24-17-25(32(42)39-19-24)20-37-31-18-28(36)30(21-38-31)41-15-13-35(5,44)14-16-41/h6-12,17-19,21,44H,13-16,20H2,1-5H3,(H,39,42)(H,40,43)(H3,36,37,38)
• InChIKey: JVSDMXAUIYAKEH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 136.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 68857150) is N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(CNc2cc(N)c(N3CCC(C)(O)CC3)cn2)c1.

What is the InChIKey of N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The InChIKey is JVSDMXAUIYAKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O3/c1-22-27(7-6-8-29(22)40-33(43)23-9-11-26(12-10-23)34(2,3)4)24-17-25(32(42)39-19-24)20-37-31-18-28(36)30(21-38-31)41-15-13-35(5,44)14-16-41/h6-12,17-19,21,44H,13-16,20H2,1-5H3,(H,39,42)(H,40,43)(H3,36,37,38).

What are the key properties of N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide?

N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 594.76 g/mol, XLogP of 5.84, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[[4-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridin-3-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 68857150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).