(3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

C29H35N5O4 — CID 130243453

About (3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

(3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 130243453) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is (3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• PubChem CID: 130243453
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: (3R)-3-(2-anilino-2-oxoethyl)-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)N3CCC[C@H](CC(=O)Nc4ccccc4)C3)ccc21
• InChI: InChI=1S/C29H35N5O4/c1-19(2)34-25-13-12-23(16-24(25)27(36)33(29(34)38)18-20-10-11-20)31-28(37)32-14-6-7-21(17-32)15-26(35)30-22-8-4-3-5-9-22/h3-5,8-9,12-13,16,19-21H,6-7,10-11,14-15,17-18H2,1-2H3,(H,30,35)(H,31,37)/t21-/m1/s1
• InChIKey: GNFCLZLQTYTLIX-OAQYLSRUSA-N
• XLogP: 4.43
• TPSA: 105.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (CID 130243453) is (3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

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

The canonical SMILES for (3R)-3-(2-anilino-2-oxoethyl)-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)N3CCC[C@H](CC(=O)Nc4ccccc4)C3)ccc21.

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

The InChIKey is GNFCLZLQTYTLIX-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-19(2)34-25-13-12-23(16-24(25)27(36)33(29(34)38)18-20-10-11-20)31-28(37)32-14-6-7-21(17-32)15-26(35)30-22-8-4-3-5-9-22/h3-5,8-9,12-13,16,19-21H,6-7,10-11,14-15,17-18H2,1-2H3,(H,30,35)(H,31,37)/t21-/m1/s1.

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

(3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130243453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).