3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile

C15H13N5O2 — CID 15397237

IUPAC3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile
SMILESN#Cc1c(=O)c2nc(NCCCO)ncc2n2ccccc12
InChIInChI=1S/C15H13N5O2/c16-8-10-11-4-1-2-6-20(11)12-9-18-15(17-5-3-7-21)19-13(12)14(10)22/h1-2,4,6,9,21H,3,5,7H2,(H,17,18,19)
InChIKeyUJOXFSCMXNYAET-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.91
Rot. Bonds4

About 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile

3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile (PubChem CID 15397237) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile
PubChem CID15397237
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile
SMILESN#Cc1c(=O)c2nc(NCCCO)ncc2n2ccccc12
InChIInChI=1S/C15H13N5O2/c16-8-10-11-4-1-2-6-20(11)12-9-18-15(17-5-3-7-21)19-13(12)14(10)22/h1-2,4,6,9,21H,3,5,7H2,(H,17,18,19)
InChIKeyUJOXFSCMXNYAET-UHFFFAOYSA-N
XLogP0.91
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile?
The IUPAC name of 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile (CID 15397237) is 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile.
What is the SMILES notation for 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile?
The canonical SMILES for 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile is N#Cc1c(=O)c2nc(NCCCO)ncc2n2ccccc12.
What is the InChIKey of 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile?
The InChIKey is UJOXFSCMXNYAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c16-8-10-11-4-1-2-6-20(11)12-9-18-15(17-5-3-7-21)19-13(12)14(10)22/h1-2,4,6,9,21H,3,5,7H2,(H,17,18,19).
What are the key properties of 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile?
3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile has a molecular weight of 295.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylamino)-5-oxopyrimido[4,5-c]quinolizine-6-carbonitrile is sourced from PubChem (CID 15397237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).