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

C29H30N6O3 — CID 4244682

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

3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide (PubChem CID 4244682) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide
• PubChem CID: 4244682
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide
• SMILES: COc1cccc(C=CC(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1OC
• InChI: InChI=1S/C29H30N6O3/c1-20-18-26(34-14-16-35(17-15-34)29-30-12-5-13-31-29)33-24-10-9-22(19-23(20)24)32-27(36)11-8-21-6-4-7-25(37-2)28(21)38-3/h4-13,18-19H,14-17H2,1-3H3,(H,32,36)
• InChIKey: YVUCIOUBAJZJAO-UHFFFAOYSA-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 3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide?

The IUPAC name of 3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide (CID 4244682) is 3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide.

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

The canonical SMILES for 3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide is COc1cccc(C=CC(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1OC.

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

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

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

3-(2,3-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 3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 4244682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).