1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide

C32H34ClN5O5 — CID 149220344

About 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide

1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide (PubChem CID 149220344) has the molecular formula C32H34ClN5O5 and a molecular weight of 604.11 g/mol. Its IUPAC name is 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide
• PubChem CID: 149220344
• Molecular Formula: C32H34ClN5O5
• Molecular Weight: 604.11 g/mol
• Exact Mass: 603.22
• IUPAC Name: 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide
• SMILES: CC(=O)N1CC(CC(=O)c2ccc(C#N)c(Cl)c2)CC(C(=O)Nc2ccc3c(c2)c(=O)n(CC2CC2)c(=O)n3C(C)C)C1
• InChI: InChI=1S/C32H34ClN5O5/c1-18(2)38-28-9-8-25(13-26(28)31(42)37(32(38)43)16-20-4-5-20)35-30(41)24-10-21(15-36(17-24)19(3)39)11-29(40)22-6-7-23(14-34)27(33)12-22/h6-9,12-13,18,20-21,24H,4-5,10-11,15-17H2,1-3H3,(H,35,41)
• InChIKey: XIHZGQAXEZWMAB-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.11
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide?

The IUPAC name of 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide (CID 149220344) is 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide.

What is the SMILES notation for 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide?

The canonical SMILES for 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide is CC(=O)N1CC(CC(=O)c2ccc(C#N)c(Cl)c2)CC(C(=O)Nc2ccc3c(c2)c(=O)n(CC2CC2)c(=O)n3C(C)C)C1.

What is the InChIKey of 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide?

The InChIKey is XIHZGQAXEZWMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O5/c1-18(2)38-28-9-8-25(13-26(28)31(42)37(32(38)43)16-20-4-5-20)35-30(41)24-10-21(15-36(17-24)19(3)39)11-29(40)22-6-7-23(14-34)27(33)12-22/h6-9,12-13,18,20-21,24H,4-5,10-11,15-17H2,1-3H3,(H,35,41).

What are the key properties of 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide?

1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide has a molecular weight of 604.11 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 149220344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).