N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

C30H38N6O4 — CID 68888709

About N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 68888709) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 68888709
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccncc1
• InChI: InChI=1S/C30H38N6O4/c1-20(2)18-24(32-28(38)21-4-6-23(7-5-21)34-16-14-33(3)15-17-34)30(40)35-13-10-25-27(35)26(37)19-36(25)29(39)22-8-11-31-12-9-22/h4-9,11-12,20,24-25,27H,10,13-19H2,1-3H3,(H,32,38)
• InChIKey: XBJCBLYOUHVQQZ-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 106.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 68888709) is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(C)CC(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccncc1.

What is the InChIKey of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is XBJCBLYOUHVQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-20(2)18-24(32-28(38)21-4-6-23(7-5-21)34-16-14-33(3)15-17-34)30(40)35-13-10-25-27(35)26(37)19-36(25)29(39)22-8-11-31-12-9-22/h4-9,11-12,20,24-25,27H,10,13-19H2,1-3H3,(H,32,38).

What are the key properties of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 546.67 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68888709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).