6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile

C32H29Cl4FN6O3 — CID 167158337

About 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile

6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 167158337) has the molecular formula C32H29Cl4FN6O3 and a molecular weight of 706.43 g/mol. Its IUPAC name is 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 167158337
• Molecular Formula: C32H29Cl4FN6O3
• Molecular Weight: 706.43 g/mol
• Exact Mass: 704.10
• IUPAC Name: 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3C(C(C)C)=NC=CC3C)c3nc(-c4c(Cl)c(O)c(F)c(Cl)c4Cl)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H29Cl4FN6O3/c1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-22(34)24(36)25(37)30(45)23(21)35)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3/h6-8,11,14-16,28,45H,1,9-10,13H2,2-5H3/t15?,16-,28?/m1/s1
• InChIKey: NDISMWRIDDBULC-GLRMUNMWSA-N
• XLogP: 7.42
• TPSA: 114.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.43
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile (CID 167158337) is 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3C(C(C)C)=NC=CC3C)c3nc(-c4c(Cl)c(O)c(F)c(Cl)c4Cl)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

The InChIKey is NDISMWRIDDBULC-GLRMUNMWSA-N. The full InChI is InChI=1S/C32H29Cl4FN6O3/c1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-22(34)24(36)25(37)30(45)23(21)35)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3/h6-8,11,14-16,28,45H,1,9-10,13H2,2-5H3/t15?,16-,28?/m1/s1.

What are the key properties of 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 706.43 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(4-methyl-2-propan-2-yl-3,4-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,3,6-trichloro-4-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 167158337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).