2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile

C36H36Cl2N6O3 — CID 167643186

About 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile

2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile (PubChem CID 167643186) has the molecular formula C36H36Cl2N6O3 and a molecular weight of 671.63 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile
• PubChem CID: 167643186
• Molecular Formula: C36H36Cl2N6O3
• Molecular Weight: 671.63 g/mol
• Exact Mass: 670.22
• IUPAC Name: 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile
• SMILES: CCCN1CCc2c(C#N)cc(C(=O)Cc3cccc(-c4cccc(-c5cnc(CN6CC(CO)C6)c(OC)n5)c4Cl)c3Cl)nc2C1
• InChI: InChI=1S/C36H36Cl2N6O3/c1-3-11-43-12-10-25-24(15-39)13-29(41-31(25)19-43)33(46)14-23-6-4-7-26(34(23)37)27-8-5-9-28(35(27)38)30-16-40-32(36(42-30)47-2)20-44-17-22(18-44)21-45/h4-9,13,16,22,45H,3,10-12,14,17-21H2,1-2H3
• InChIKey: KWRRJGVKDNWDTR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 115.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile?

The IUPAC name of 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile (CID 167643186) is 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile?

The canonical SMILES for 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile is CCCN1CCc2c(C#N)cc(C(=O)Cc3cccc(-c4cccc(-c5cnc(CN6CC(CO)C6)c(OC)n5)c4Cl)c3Cl)nc2C1.

What is the InChIKey of 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile?

The InChIKey is KWRRJGVKDNWDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N6O3/c1-3-11-43-12-10-25-24(15-39)13-29(41-31(25)19-43)33(46)14-23-6-4-7-26(34(23)37)27-8-5-9-28(35(27)38)30-16-40-32(36(42-30)47-2)20-44-17-22(18-44)21-45/h4-9,13,16,22,45H,3,10-12,14,17-21H2,1-2H3.

What are the key properties of 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile?

2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile has a molecular weight of 671.63 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 167643186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).