6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde

C34H31Cl2N3O4 — CID 165076154

About 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde

6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde (PubChem CID 165076154) has the molecular formula C34H31Cl2N3O4 and a molecular weight of 616.55 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 165076154
• Molecular Formula: C34H31Cl2N3O4
• Molecular Weight: 616.55 g/mol
• Exact Mass: 615.17
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
• SMILES: COc1cc(-c2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@@H]1CCC(=O)N1)CC2
• InChI: InChI=1S/C34H31Cl2N3O4/c1-42-30-16-22(15-20-13-14-39(18-28(20)30)17-23-10-12-31(41)37-23)24-5-3-6-25(32(24)35)26-7-4-8-27(33(26)36)29-11-9-21(19-40)34(38-29)43-2/h3-9,11,15-16,19,23H,10,12-14,17-18H2,1-2H3,(H,37,41)/t23-/m0/s1
• InChIKey: UIITTYYGQAFNJW-QHCPKHFHSA-N
• XLogP: 6.86
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.55
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde (CID 165076154) is 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde is COc1cc(-c2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@@H]1CCC(=O)N1)CC2.

What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

The InChIKey is UIITTYYGQAFNJW-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H31Cl2N3O4/c1-42-30-16-22(15-20-13-14-39(18-28(20)30)17-23-10-12-31(41)37-23)24-5-3-6-25(32(24)35)26-7-4-8-27(33(26)36)29-11-9-21(19-40)34(38-29)43-2/h3-9,11,15-16,19,23H,10,12-14,17-18H2,1-2H3,(H,37,41)/t23-/m0/s1.

What are the key properties of 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 616.55 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-[2-chloro-3-[8-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 165076154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).