2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C15H17ClN4O4 — CID 166693093

IUPAC2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
SMILESO=C1CCC(CN(CCN2Cc3cc(Cl)ncc3C2=O)C(=O)O)N1
InChIInChI=1S/C15H17ClN4O4/c16-12-5-9-7-19(14(22)11(9)6-17-12)3-4-20(15(23)24)8-10-1-2-13(21)18-10/h5-6,10H,1-4,7-8H2,(H,18,21)(H,23,24)
InChIKeyVNWCPZHSWCPYJB-UHFFFAOYSA-N
MW352.78 g/mol
LogP0.95
Rot. Bonds5

About 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 166693093) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
PubChem CID166693093
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
SMILESO=C1CCC(CN(CCN2Cc3cc(Cl)ncc3C2=O)C(=O)O)N1
InChIInChI=1S/C15H17ClN4O4/c16-12-5-9-7-19(14(22)11(9)6-17-12)3-4-20(15(23)24)8-10-1-2-13(21)18-10/h5-6,10H,1-4,7-8H2,(H,18,21)(H,23,24)
InChIKeyVNWCPZHSWCPYJB-UHFFFAOYSA-N
XLogP0.95
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The IUPAC name of 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 166693093) is 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.
What is the SMILES notation for 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The canonical SMILES for 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is O=C1CCC(CN(CCN2Cc3cc(Cl)ncc3C2=O)C(=O)O)N1.
What is the InChIKey of 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The InChIKey is VNWCPZHSWCPYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c16-12-5-9-7-19(14(22)11(9)6-17-12)3-4-20(15(23)24)8-10-1-2-13(21)18-10/h5-6,10H,1-4,7-8H2,(H,18,21)(H,23,24).
What are the key properties of 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 352.78 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 166693093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).