N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide

C37H53N5O3 — CID 155247721

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide (PubChem CID 155247721) has the molecular formula C37H53N5O3 and a molecular weight of 615.86 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide
• PubChem CID: 155247721
• Molecular Formula: C37H53N5O3
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.41
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide
• SMILES: C=C(CC(=O)NCCN1CCC([C@H](C)n2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccccc32)CC1)CC(CC)CC
• InChI: InChI=1S/C37H53N5O3/c1-8-29(9-2)20-24(3)21-34(43)38-16-19-41-17-14-30(15-18-41)27(6)42-28(7)35(31-12-10-11-13-33(31)42)37(45)39-23-32-25(4)22-26(5)40-36(32)44/h10-13,22,27,29-30H,3,8-9,14-21,23H2,1-2,4-7H3,(H,38,43)(H,39,45)(H,40,44)/t27-/m0/s1
• InChIKey: KAIJTHRISGWKAM-MHZLTWQESA-N
• XLogP: 6.35
• TPSA: 99.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide (CID 155247721) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide is C=C(CC(=O)NCCN1CCC([C@H](C)n2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccccc32)CC1)CC(CC)CC.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide?

The InChIKey is KAIJTHRISGWKAM-MHZLTWQESA-N. The full InChI is InChI=1S/C37H53N5O3/c1-8-29(9-2)20-24(3)21-34(43)38-16-19-41-17-14-30(15-18-41)27(6)42-28(7)35(31-12-10-11-13-33(31)42)37(45)39-23-32-25(4)22-26(5)40-36(32)44/h10-13,22,27,29-30H,3,8-9,14-21,23H2,1-2,4-7H3,(H,38,43)(H,39,45)(H,40,44)/t27-/m0/s1.

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide has a molecular weight of 615.86 g/mol, XLogP of 6.35, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1S)-1-[1-[2-[(5-ethyl-3-methylideneheptanoyl)amino]ethyl]piperidin-4-yl]ethyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 155247721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).