2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone

C36H39Cl2N5O4 — CID 167617608

About 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone

2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone (PubChem CID 167617608) has the molecular formula C36H39Cl2N5O4 and a molecular weight of 676.65 g/mol. Its IUPAC name is 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
• PubChem CID: 167617608
• Molecular Formula: C36H39Cl2N5O4
• Molecular Weight: 676.65 g/mol
• Exact Mass: 675.24
• IUPAC Name: 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
• SMILES: COc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(C)c5c(n4)CN(CCO)CC5)c3Cl)c2Cl)cnc1CN1CCC(CO)C1
• InChI: InChI=1S/C36H39Cl2N5O4/c1-22-15-29(40-31-19-42(13-14-44)12-10-25(22)31)33(46)16-24-5-3-6-26(34(24)37)27-7-4-8-28(35(27)38)30-17-39-32(36(41-30)47-2)20-43-11-9-23(18-43)21-45/h3-8,15,17,23,44-45H,9-14,16,18-21H2,1-2H3
• InChIKey: LYXIXBXFKGQMKB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone?

The IUPAC name of 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone (CID 167617608) is 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone.

What is the SMILES notation for 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone?

The canonical SMILES for 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone is COc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(C)c5c(n4)CN(CCO)CC5)c3Cl)c2Cl)cnc1CN1CCC(CO)C1.

What is the InChIKey of 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone?

The InChIKey is LYXIXBXFKGQMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N5O4/c1-22-15-29(40-31-19-42(13-14-44)12-10-25(22)31)33(46)16-24-5-3-6-26(34(24)37)27-7-4-8-28(35(27)38)30-17-39-32(36(41-30)47-2)20-43-11-9-23(18-43)21-45/h3-8,15,17,23,44-45H,9-14,16,18-21H2,1-2H3.

What are the key properties of 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone?

2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone has a molecular weight of 676.65 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone is sourced from PubChem (CID 167617608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).