[6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C34H26Cl3N5O6 — CID 166693381

About [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 166693381) has the molecular formula C34H26Cl3N5O6 and a molecular weight of 706.97 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 166693381
• Molecular Formula: C34H26Cl3N5O6
• Molecular Weight: 706.97 g/mol
• Exact Mass: 705.09
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)c(Cl)nc5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C34H26Cl3N5O6/c1-48-32-19(15-41(34(46)47)16-20-9-11-28(44)38-20)8-10-26(39-32)24-7-3-6-23(30(24)36)22-5-2-4-21(29(22)35)18-12-13-42-27(14-18)40-31(37)25(17-43)33(42)45/h2-8,10,12-14,17,20H,9,11,15-16H2,1H3,(H,38,44)(H,46,47)
• InChIKey: DFXNJYPUBGJCIT-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 143.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.97
LogP ≤ 5	6.63
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 [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The IUPAC name of [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 166693381) is [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

What is the SMILES notation for [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The canonical SMILES for [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)c(Cl)nc5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O.

What is the InChIKey of [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The InChIKey is DFXNJYPUBGJCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl3N5O6/c1-48-32-19(15-41(34(46)47)16-20-9-11-28(44)38-20)8-10-26(39-32)24-7-3-6-23(30(24)36)22-5-2-4-21(29(22)35)18-12-13-42-27(14-18)40-31(37)25(17-43)33(42)45/h2-8,10,12-14,17,20H,9,11,15-16H2,1H3,(H,38,44)(H,46,47).

What are the key properties of [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

[6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 706.97 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 166693381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).