1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile

C29H29Cl2N5O4 — CID 152888815

About 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile

1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile (PubChem CID 152888815) has the molecular formula C29H29Cl2N5O4 and a molecular weight of 582.49 g/mol. Its IUPAC name is 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile
• PubChem CID: 152888815
• Molecular Formula: C29H29Cl2N5O4
• Molecular Weight: 582.49 g/mol
• Exact Mass: 581.16
• IUPAC Name: 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CCC(C#N)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C29H29Cl2N5O4/c1-4-19(37)7-18-14-40-15-22(18)34-25-9-20-17(12-33-25)8-21(35-29(20)36-6-5-16(11-32)13-36)26-27(30)23(38-2)10-24(39-3)28(26)31/h4,8-10,12,16,18,22H,1,5-7,13-15H2,2-3H3,(H,33,34)/t16?,18-,22+/m0/s1
• InChIKey: UDAREWPIXUQBGX-DECKRMNZSA-N
• XLogP: 5.54
• TPSA: 109.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile?

The IUPAC name of 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile (CID 152888815) is 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile is C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CCC(C#N)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile?

The InChIKey is UDAREWPIXUQBGX-DECKRMNZSA-N. The full InChI is InChI=1S/C29H29Cl2N5O4/c1-4-19(37)7-18-14-40-15-22(18)34-25-9-20-17(12-33-25)8-21(35-29(20)36-6-5-16(11-32)13-36)26-27(30)23(38-2)10-24(39-3)28(26)31/h4,8-10,12,16,18,22H,1,5-7,13-15H2,2-3H3,(H,33,34)/t16?,18-,22+/m0/s1.

What are the key properties of 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile?

1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile has a molecular weight of 582.49 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(3S,4R)-4-(2-oxobut-3-enyl)oxolan-3-yl]amino]-2,6-naphthyridin-1-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 152888815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).