8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde

C36H31ClN6O2 — CID 160618069

About 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde

8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde (PubChem CID 160618069) has the molecular formula C36H31ClN6O2 and a molecular weight of 615.14 g/mol. Its IUPAC name is 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde
• PubChem CID: 160618069
• Molecular Formula: C36H31ClN6O2
• Molecular Weight: 615.14 g/mol
• Exact Mass: 614.22
• IUPAC Name: 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde
• SMILES: Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(Cc2nccc3cc(C=O)cnc23)c1Cl
• InChI: InChI=1S/C36H31ClN6O2/c1-22-29(30-6-2-4-25(33(30)37)16-32-34-26(8-11-38-32)15-24(21-44)18-40-34)5-3-7-31(22)42-36-35-27(9-12-39-36)14-23(17-41-35)19-43-13-10-28(45)20-43/h2-9,11-12,14-15,17-18,21,28,45H,10,13,16,19-20H2,1H3,(H,39,42)/t28-/m1/s1
• InChIKey: RGIQYVMJKNQJQZ-MUUNZHRXSA-N
• XLogP: 6.92
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.14
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde?

The IUPAC name of 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde (CID 160618069) is 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde.

What is the SMILES notation for 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde?

The canonical SMILES for 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(Cc2nccc3cc(C=O)cnc23)c1Cl.

What is the InChIKey of 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde?

The InChIKey is RGIQYVMJKNQJQZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H31ClN6O2/c1-22-29(30-6-2-4-25(33(30)37)16-32-34-26(8-11-38-32)15-24(21-44)18-40-34)5-3-7-31(22)42-36-35-27(9-12-39-36)14-23(17-41-35)19-43-13-10-28(45)20-43/h2-9,11-12,14-15,17-18,21,28,45H,10,13,16,19-20H2,1H3,(H,39,42)/t28-/m1/s1.

What are the key properties of 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde?

8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde has a molecular weight of 615.14 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde is sourced from PubChem (CID 160618069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).