N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide

C32H41Cl2N7O4 — CID 135180481

About N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide

N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 135180481) has the molecular formula C32H41Cl2N7O4 and a molecular weight of 658.63 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 135180481
• Molecular Formula: C32H41Cl2N7O4
• Molecular Weight: 658.63 g/mol
• Exact Mass: 657.26
• IUPAC Name: N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CN(CCN(C)C)C[C@H]1Nc1cc2c(NCC3CCCO3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C32H41Cl2N7O4/c1-6-28(42)38-24-18-41(10-9-40(2)3)17-23(24)37-27-13-21-19(15-35-27)12-22(39-32(21)36-16-20-8-7-11-45-20)29-30(33)25(43-4)14-26(44-5)31(29)34/h6,12-15,20,23-24H,1,7-11,16-18H2,2-5H3,(H,35,37)(H,36,39)(H,38,42)/t20?,23-,24+/m1/s1
• InChIKey: OIXUVROZCWZMPF-LZCZEWEUSA-N
• XLogP: 4.54
• TPSA: 113.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
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 N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide (CID 135180481) is N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CN(CCN(C)C)C[C@H]1Nc1cc2c(NCC3CCCO3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is OIXUVROZCWZMPF-LZCZEWEUSA-N. The full InChI is InChI=1S/C32H41Cl2N7O4/c1-6-28(42)38-24-18-41(10-9-40(2)3)17-23(24)37-27-13-21-19(15-35-27)12-22(39-32(21)36-16-20-8-7-11-45-20)29-30(33)25(43-4)14-26(44-5)31(29)34/h6,12-15,20,23-24H,1,7-11,16-18H2,2-5H3,(H,35,37)(H,36,39)(H,38,42)/t20?,23-,24+/m1/s1.

What are the key properties of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide?

N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 658.63 g/mol, XLogP of 4.54, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 135180481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).