N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide

C29H31N5O4 — CID 91478772

About N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide

N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide (PubChem CID 91478772) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide
• PubChem CID: 91478772
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1
• InChI: InChI=1S/C29H31N5O4/c1-18(2)14-23(32-28(37)22-10-9-20-7-3-4-8-21(20)31-22)29(38)33-13-11-24-27(33)25(35)17-34(24)26(36)15-19-6-5-12-30-16-19/h3-10,12,16,18,23-24,27H,11,13-15,17H2,1-2H3,(H,32,37)
• InChIKey: AUTSQIVLTDBCIS-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide?

The IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide (CID 91478772) is N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide is CC(C)CC(NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1.

What is the InChIKey of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide?

The InChIKey is AUTSQIVLTDBCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-18(2)14-23(32-28(37)22-10-9-20-7-3-4-8-21(20)31-22)29(38)33-13-11-24-27(33)25(35)17-34(24)26(36)15-19-6-5-12-30-16-19/h3-10,12,16,18,23-24,27H,11,13-15,17H2,1-2H3,(H,32,37).

What are the key properties of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide?

N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 91478772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).