3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

C29H31ClN6O4 — CID 130220956

About 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 130220956) has the molecular formula C29H31ClN6O4 and a molecular weight of 563.06 g/mol. Its IUPAC name is 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• PubChem CID: 130220956
• Molecular Formula: C29H31ClN6O4
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.21
• IUPAC Name: 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• SMILES: CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(NC(=O)c4ccc(C#N)c(Cl)c4)C3)ccc21
• InChI: InChI=1S/C29H31ClN6O4/c1-17(2)36-25-10-9-21(13-23(25)27(38)35(29(36)40)15-18-5-6-18)33-28(39)34-11-3-4-22(16-34)32-26(37)19-7-8-20(14-31)24(30)12-19/h7-10,12-13,17-18,22H,3-6,11,15-16H2,1-2H3,(H,32,37)(H,33,39)
• InChIKey: CPRZQCPXPHXOFM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (CID 130220956) is 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(NC(=O)c4ccc(C#N)c(Cl)c4)C3)ccc21.

What is the InChIKey of 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The InChIKey is CPRZQCPXPHXOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O4/c1-17(2)36-25-10-9-21(13-23(25)27(38)35(29(36)40)15-18-5-6-18)33-28(39)34-11-3-4-22(16-34)32-26(37)19-7-8-20(14-31)24(30)12-19/h7-10,12-13,17-18,22H,3-6,11,15-16H2,1-2H3,(H,32,37)(H,33,39).

What are the key properties of 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 563.06 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130220956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).