4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C21H21ClN4O2 — CID 71523369

IUPAC4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCCC1CNC(=O)c2cc(-c3ccnc(Cl)c3)c(-c3ccc(CO)cc3)n21
InChIInChI=1S/C21H21ClN4O2/c22-19-9-15(6-8-24-19)17-10-18-21(28)25-11-16(5-7-23)26(18)20(17)14-3-1-13(12-27)2-4-14/h1-4,6,8-10,16,27H,5,7,11-12,23H2,(H,25,28)
InChIKeyHPXHJTNCJPAWOK-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.00
Rot. Bonds5

About 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71523369) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71523369
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCCC1CNC(=O)c2cc(-c3ccnc(Cl)c3)c(-c3ccc(CO)cc3)n21
InChIInChI=1S/C21H21ClN4O2/c22-19-9-15(6-8-24-19)17-10-18-21(28)25-11-16(5-7-23)26(18)20(17)14-3-1-13(12-27)2-4-14/h1-4,6,8-10,16,27H,5,7,11-12,23H2,(H,25,28)
InChIKeyHPXHJTNCJPAWOK-UHFFFAOYSA-N
XLogP3.00
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.00
H-Bond Donors ≤ 53
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 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71523369) is 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is NCCC1CNC(=O)c2cc(-c3ccnc(Cl)c3)c(-c3ccc(CO)cc3)n21.
What is the InChIKey of 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is HPXHJTNCJPAWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-19-9-15(6-8-24-19)17-10-18-21(28)25-11-16(5-7-23)26(18)20(17)14-3-1-13(12-27)2-4-14/h1-4,6,8-10,16,27H,5,7,11-12,23H2,(H,25,28).
What are the key properties of 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 396.88 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-7-(2-chloro-4-pyridinyl)-6-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71523369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).