3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide

C31H34Cl2N6O6 — CID 172698190

About 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide

3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 172698190) has the molecular formula C31H34Cl2N6O6 and a molecular weight of 657.56 g/mol. Its IUPAC name is 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide
• PubChem CID: 172698190
• Molecular Formula: C31H34Cl2N6O6
• Molecular Weight: 657.56 g/mol
• Exact Mass: 656.19
• IUPAC Name: 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide
• SMILES: COCCn1ncc(C=CC(N)=O)c1-c1cc2c(=O)n(CC(=O)NC(C)(C)C)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C31H34Cl2N6O6/c1-31(2,3)37-25(41)16-38-21(26-27(32)22(44-5)13-23(45-6)28(26)33)11-18-14-35-20(12-19(18)30(38)42)29-17(7-8-24(34)40)15-36-39(29)9-10-43-4/h7-8,11-15H,9-10,16H2,1-6H3,(H2,34,40)(H,37,41)
• InChIKey: CPKCGQIBSFHYPD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 152.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?

The IUPAC name of 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide (CID 172698190) is 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide is COCCn1ncc(C=CC(N)=O)c1-c1cc2c(=O)n(CC(=O)NC(C)(C)C)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?

The InChIKey is CPKCGQIBSFHYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N6O6/c1-31(2,3)37-25(41)16-38-21(26-27(32)22(44-5)13-23(45-6)28(26)33)11-18-14-35-20(12-19(18)30(38)42)29-17(7-8-24(34)40)15-36-39(29)9-10-43-4/h7-8,11-15H,9-10,16H2,1-6H3,(H2,34,40)(H,37,41).

What are the key properties of 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?

3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 657.56 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-[2-(tert-butylamino)-2-oxoethyl]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-2,6-naphthyridin-3-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 172698190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).