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

C29H40N6O5 — CID 130221603

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

3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 130221603) has the molecular formula C29H40N6O5 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• PubChem CID: 130221603
• Molecular Formula: C29H40N6O5
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.31
• IUPAC Name: 3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)NC2CCCN(C(=O)Nc3ccc4c(c3)c(=O)n(CC3CC3)c(=O)n4C(C)C)C2)CC1
• InChI: InChI=1S/C29H40N6O5/c1-18(2)35-25-9-8-22(15-24(25)27(38)34(29(35)40)16-20-6-7-20)31-28(39)33-12-4-5-23(17-33)30-26(37)21-10-13-32(14-11-21)19(3)36/h8-9,15,18,20-21,23H,4-7,10-14,16-17H2,1-3H3,(H,30,37)(H,31,39)
• InChIKey: KCGAQDVGDJOCSJ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 125.75 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	552.68
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (CID 130221603) is 3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

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

The canonical SMILES for 3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is CC(=O)N1CCC(C(=O)NC2CCCN(C(=O)Nc3ccc4c(c3)c(=O)n(CC3CC3)c(=O)n4C(C)C)C2)CC1.

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

The InChIKey is KCGAQDVGDJOCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O5/c1-18(2)35-25-9-8-22(15-24(25)27(38)34(29(35)40)16-20-6-7-20)31-28(39)33-12-4-5-23(17-33)30-26(37)21-10-13-32(14-11-21)19(3)36/h8-9,15,18,20-21,23H,4-7,10-14,16-17H2,1-3H3,(H,30,37)(H,31,39).

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

3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130221603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).