3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

C26H27ClN6O4 — CID 176864361

About 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (PubChem CID 176864361) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
• PubChem CID: 176864361
• Molecular Formula: C26H27ClN6O4
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.18
• IUPAC Name: 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
• SMILES: CC(=O)N1CC2=C(C1)CN(c1nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3c(=O)n1C)C2
• InChI: InChI=1S/C26H27ClN6O4/c1-13-7-18(14(2)28-20-5-6-21(27)29-23(20)25(36)37)22-19(8-13)24(35)31(4)26(30-22)33-11-16-9-32(15(3)34)10-17(16)12-33/h5-8,14,28H,9-12H2,1-4H3,(H,36,37)/t14-/m1/s1
• InChIKey: MCJCWHIEGXWFIB-CQSZACIVSA-N
• XLogP: 3.14
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The IUPAC name of 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (CID 176864361) is 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The canonical SMILES for 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is CC(=O)N1CC2=C(C1)CN(c1nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3c(=O)n1C)C2.

What is the InChIKey of 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The InChIKey is MCJCWHIEGXWFIB-CQSZACIVSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-13-7-18(14(2)28-20-5-6-21(27)29-23(20)25(36)37)22-19(8-13)24(35)31(4)26(30-22)33-11-16-9-32(15(3)34)10-17(16)12-33/h5-8,14,28H,9-12H2,1-4H3,(H,36,37)/t14-/m1/s1.

What are the key properties of 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 522.99 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 176864361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).