2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid

C22H21ClN4O4 — CID 89487239

IUPAC2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CNC(=O)c2cc(-c3ccnc(Cl)c3)c(-c3ccc(CO)cc3)n21
InChIInChI=1S/C22H21ClN4O4/c23-19-9-15(5-7-24-19)17-10-18-21(29)26-11-16(6-8-25-22(30)31)27(18)20(17)14-3-1-13(12-28)2-4-14/h1-5,7,9-10,16,25,28H,6,8,11-12H2,(H,26,29)(H,30,31)
InChIKeyIABYUNPJHNGVPS-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.31
Rot. Bonds6

About 2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid

2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid (PubChem CID 89487239) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid
PubChem CID89487239
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CNC(=O)c2cc(-c3ccnc(Cl)c3)c(-c3ccc(CO)cc3)n21
InChIInChI=1S/C22H21ClN4O4/c23-19-9-15(5-7-24-19)17-10-18-21(29)26-11-16(6-8-25-22(30)31)27(18)20(17)14-3-1-13(12-28)2-4-14/h1-5,7,9-10,16,25,28H,6,8,11-12H2,(H,26,29)(H,30,31)
InChIKeyIABYUNPJHNGVPS-UHFFFAOYSA-N
XLogP3.31
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid?
The IUPAC name of 2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid (CID 89487239) is 2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid?
The canonical SMILES for 2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid is O=C(O)NCCC1CNC(=O)c2cc(-c3ccnc(Cl)c3)c(-c3ccc(CO)cc3)n21.
What is the InChIKey of 2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid?
The InChIKey is IABYUNPJHNGVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c23-19-9-15(5-7-24-19)17-10-18-21(29)26-11-16(6-8-25-22(30)31)27(18)20(17)14-3-1-13(12-28)2-4-14/h1-5,7,9-10,16,25,28H,6,8,11-12H2,(H,26,29)(H,30,31).
What are the key properties of 2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid?
2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid has a molecular weight of 440.89 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 89487239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).