2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C34H29Cl2N5O6 — CID 174187542

About 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 174187542) has the molecular formula C34H29Cl2N5O6 and a molecular weight of 674.54 g/mol. Its IUPAC name is 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 174187542
• Molecular Formula: C34H29Cl2N5O6
• Molecular Weight: 674.54 g/mol
• Exact Mass: 673.15
• IUPAC Name: 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(CC4CCC(=O)N4)C(=O)O)C5=O)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C34H29Cl2N5O6/c1-47-32-20(18-42)6-9-27(39-32)26-4-2-3-24(29(26)35)25-11-12-37-31(30(25)36)19-5-8-23-21(15-19)16-40(33(23)44)13-14-41(34(45)46)17-22-7-10-28(43)38-22/h2-6,8-9,11-12,15,18,22H,7,10,13-14,16-17H2,1H3,(H,38,43)(H,45,46)
• InChIKey: QAXVEOQZTCOUMF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 142.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.54
LogP ≤ 5	5.82
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 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The IUPAC name of 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 174187542) is 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

What is the SMILES notation for 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The canonical SMILES for 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(CC4CCC(=O)N4)C(=O)O)C5=O)c3Cl)c2Cl)ccc1C=O.

What is the InChIKey of 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The InChIKey is QAXVEOQZTCOUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N5O6/c1-47-32-20(18-42)6-9-27(39-32)26-4-2-3-24(29(26)35)25-11-12-37-31(30(25)36)19-5-8-23-21(15-19)16-40(33(23)44)13-14-41(34(45)46)17-22-7-10-28(43)38-22/h2-6,8-9,11-12,15,18,22H,7,10,13-14,16-17H2,1H3,(H,38,43)(H,45,46).

What are the key properties of 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 674.54 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 174187542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).