[6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C34H27Cl2N5O5 — CID 166693733

About [6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 166693733) has the molecular formula C34H27Cl2N5O5 and a molecular weight of 656.53 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-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-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 166693733
• Molecular Formula: C34H27Cl2N5O5
• Molecular Weight: 656.53 g/mol
• Exact Mass: 655.14
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5ncc(C=O)cc5cn4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C34H27Cl2N5O5/c1-46-33-20(16-41(34(44)45)17-22-9-11-30(43)39-22)8-10-27(40-33)25-6-2-4-23(31(25)35)24-5-3-7-26(32(24)36)29-13-28-21(15-38-29)12-19(18-42)14-37-28/h2-8,10,12-15,18,22H,9,11,16-17H2,1H3,(H,39,43)(H,44,45)
• InChIKey: DLXYKNUHZOKHGA-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.53
LogP ≤ 5	6.91
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-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-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-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 166693733) is [6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-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-(3-formyl-1,6-naphthyridin-7-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-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1nc(-c2cccc(-c3cccc(-c4cc5ncc(C=O)cc5cn4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O.

What is the InChIKey of [6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The InChIKey is DLXYKNUHZOKHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2N5O5/c1-46-33-20(16-41(34(44)45)17-22-9-11-30(43)39-22)8-10-27(40-33)25-6-2-4-23(31(25)35)24-5-3-7-26(32(24)36)29-13-28-21(15-38-29)12-19(18-42)14-37-28/h2-8,10,12-15,18,22H,9,11,16-17H2,1H3,(H,39,43)(H,44,45).

What are the key properties of [6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

[6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 656.53 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 166693733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).