N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide

C34H42N6O3 — CID 118227006

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide (PubChem CID 118227006) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide
• PubChem CID: 118227006
• Molecular Formula: C34H42N6O3
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.33
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)c3ccn(CC4CCOCC4)c3c2C)c(=O)[nH]1
• InChI: InChI=1S/C34H42N6O3/c1-22-17-23(2)37-34(42)30(22)20-36-33(41)28-18-29(26-5-6-31(35-19-26)39-13-11-38(4)12-14-39)27-7-10-40(32(27)24(28)3)21-25-8-15-43-16-9-25/h5-7,10,17-19,25H,8-9,11-16,20-21H2,1-4H3,(H,36,41)(H,37,42)
• InChIKey: DUXMDXFEHJGDIG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 95.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide (CID 118227006) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)c3ccn(CC4CCOCC4)c3c2C)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide?

The InChIKey is DUXMDXFEHJGDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-22-17-23(2)37-34(42)30(22)20-36-33(41)28-18-29(26-5-6-31(35-19-26)39-13-11-38(4)12-14-39)27-7-10-40(32(27)24(28)3)21-25-8-15-43-16-9-25/h5-7,10,17-19,25H,8-9,11-16,20-21H2,1-4H3,(H,36,41)(H,37,42).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide is sourced from PubChem (CID 118227006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).