4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C32H31N7O3 — CID 174734487

About 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 174734487) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
• PubChem CID: 174734487
• Molecular Formula: C32H31N7O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.25
• IUPAC Name: 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
• SMILES: CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccncc5)c4CN)c23)CC1
• InChI: InChI=1S/C32H31N7O3/c1-38-13-15-39(16-14-38)32(42)20-5-6-23-27(17-20)36-29-24(30(34)40)8-7-22(28(23)29)21-3-2-4-26(25(21)18-33)37-31(41)19-9-11-35-12-10-19/h2-12,17,36H,13-16,18,33H2,1H3,(H2,34,40)(H,37,41)
• InChIKey: BNMHMSJTOPMQPG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 150.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The IUPAC name of 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 174734487) is 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

What is the SMILES notation for 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The canonical SMILES for 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccncc5)c4CN)c23)CC1.

What is the InChIKey of 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The InChIKey is BNMHMSJTOPMQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3/c1-38-13-15-39(16-14-38)32(42)20-5-6-23-27(17-20)36-29-24(30(34)40)8-7-22(28(23)29)21-3-2-4-26(25(21)18-33)37-31(41)19-9-11-35-12-10-19/h2-12,17,36H,13-16,18,33H2,1H3,(H2,34,40)(H,37,41).

What are the key properties of 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 174734487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).