(E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide

C29H30N6O3 — CID 6265761

About (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide (PubChem CID 6265761) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide
• PubChem CID: 6265761
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide
• SMILES: COc1ccc(OC)c(/C=C/C(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1
• InChI: InChI=1S/C29H30N6O3/c1-20-17-27(34-13-15-35(16-14-34)29-30-11-4-12-31-29)33-25-8-6-22(19-24(20)25)32-28(36)10-5-21-18-23(37-2)7-9-26(21)38-3/h4-12,17-19H,13-16H2,1-3H3,(H,32,36)/b10-5+
• InChIKey: AJQHCJYTLVIYKW-BJMVGYQFSA-N
• XLogP: 4.33
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide?

The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide (CID 6265761) is (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1.

What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide?

The InChIKey is AJQHCJYTLVIYKW-BJMVGYQFSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-20-17-27(34-13-15-35(16-14-34)29-30-11-4-12-31-29)33-25-8-6-22(19-24(20)25)32-28(36)10-5-21-18-23(37-2)7-9-26(21)38-3/h4-12,17-19H,13-16H2,1-3H3,(H,32,36)/b10-5+.

What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide?

(E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide has a molecular weight of 510.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 6265761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).