[6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C32H28Cl2N4O6 — CID 174187290

About [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 174187290) has the molecular formula C32H28Cl2N4O6 and a molecular weight of 635.50 g/mol. Its IUPAC name is [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 174187290
• Molecular Formula: C32H28Cl2N4O6
• Molecular Weight: 635.50 g/mol
• Exact Mass: 634.14
• IUPAC Name: [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(CC5CCC(=O)N5)C(=O)O)c(OC)n4)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C32H28Cl2N4O6/c1-43-26-14-18(6-7-20(26)17-39)30-29(34)23(12-13-35-30)22-4-3-5-24(28(22)33)25-10-8-19(31(37-25)44-2)15-38(32(41)42)16-21-9-11-27(40)36-21/h3-8,10,12-14,17,21H,9,11,15-16H2,1-2H3,(H,36,40)(H,41,42)
• InChIKey: NVEDATSBPMDYCT-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.50
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The IUPAC name of [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 174187290) is [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

What is the SMILES notation for [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The canonical SMILES for [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(CC5CCC(=O)N5)C(=O)O)c(OC)n4)c3Cl)c2Cl)ccc1C=O.

What is the InChIKey of [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The InChIKey is NVEDATSBPMDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O6/c1-43-26-14-18(6-7-20(26)17-39)30-29(34)23(12-13-35-30)22-4-3-5-24(28(22)33)25-10-8-19(31(37-25)44-2)15-38(32(41)42)16-21-9-11-27(40)36-21/h3-8,10,12-14,17,21H,9,11,15-16H2,1-2H3,(H,36,40)(H,41,42).

What are the key properties of [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

[6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 635.50 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 174187290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).