N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide

C27H31Cl2N5O4 — CID 118295625

About N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide

N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 118295625) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 118295625
• Molecular Formula: C27H31Cl2N5O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 559.18
• IUPAC Name: N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)cc32)C1
• InChI: InChI=1S/C27H31Cl2N5O4/c1-5-23(35)32-17-7-10-33(15-17)8-6-9-34-19-12-22(30-2)31-14-16(19)11-18(27(34)36)24-25(28)20(37-3)13-21(38-4)26(24)29/h5,11-14,17H,1,6-10,15H2,2-4H3,(H,30,31)(H,32,35)/t17-/m0/s1
• InChIKey: CLOKMQGAUMQXSE-KRWDZBQOSA-N
• XLogP: 4.20
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide (CID 118295625) is N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)cc32)C1.

What is the InChIKey of N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is CLOKMQGAUMQXSE-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c1-5-23(35)32-17-7-10-33(15-17)8-6-9-34-19-12-22(30-2)31-14-16(19)11-18(27(34)36)24-25(28)20(37-3)13-21(38-4)26(24)29/h5,11-14,17H,1,6-10,15H2,2-4H3,(H,30,31)(H,32,35)/t17-/m0/s1.

What are the key properties of N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide?

N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 560.48 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(methylamino)-2-oxo-1,6-naphthyridin-1-yl]propyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118295625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).