N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide

C28H30ClN5O5 — CID 78324932

About N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide

N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide (PubChem CID 78324932) has the molecular formula C28H30ClN5O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide
• PubChem CID: 78324932
• Molecular Formula: C28H30ClN5O5
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide
• SMILES: CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)CC(C)(O)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
• InChI: InChI=1S/C28H30ClN5O5/c1-16(2)34-23-9-8-19(10-21(23)26(37)33(27(34)38)15-17-4-5-17)31-24(35)12-28(3,39)13-25(36)32-20-7-6-18(14-30)22(29)11-20/h6-11,16-17,39H,4-5,12-13,15H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: IFZIVRIIHPAMBB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide?

The IUPAC name of N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide (CID 78324932) is N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide.

What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide?

The canonical SMILES for N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)CC(C)(O)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21.

What is the InChIKey of N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide?

The InChIKey is IFZIVRIIHPAMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5/c1-16(2)34-23-9-8-19(10-21(23)26(37)33(27(34)38)15-17-4-5-17)31-24(35)12-28(3,39)13-25(36)32-20-7-6-18(14-30)22(29)11-20/h6-11,16-17,39H,4-5,12-13,15H2,1-3H3,(H,31,35)(H,32,36).

What are the key properties of N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide?

N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide has a molecular weight of 552.03 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide is sourced from PubChem (CID 78324932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).