4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate

C19H22N2O2 — CID 18339391

IUPAC4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate
SMILES[O-]c1c(N2CCC[N+]3=C2CCCCC3)cc(O)c2ccccc12
InChIInChI=1S/C19H22N2O2/c22-17-13-16(19(23)15-8-4-3-7-14(15)17)21-12-6-11-20-10-5-1-2-9-18(20)21/h3-4,7-8,13H,1-2,5-6,9-12H2,(H-,22,23)
InChIKeyNKOSYIQFEBYPNE-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.81
Rot. Bonds1

About 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate

4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate (PubChem CID 18339391) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate.

Molecular Properties

Compound Name4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate
PubChem CID18339391
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate
SMILES[O-]c1c(N2CCC[N+]3=C2CCCCC3)cc(O)c2ccccc12
InChIInChI=1S/C19H22N2O2/c22-17-13-16(19(23)15-8-4-3-7-14(15)17)21-12-6-11-20-10-5-1-2-9-18(20)21/h3-4,7-8,13H,1-2,5-6,9-12H2,(H-,22,23)
InChIKeyNKOSYIQFEBYPNE-UHFFFAOYSA-N
XLogP2.81
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate?
The IUPAC name of 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate (CID 18339391) is 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate.
What is the SMILES notation for 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate?
The canonical SMILES for 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate is [O-]c1c(N2CCC[N+]3=C2CCCCC3)cc(O)c2ccccc12.
What is the InChIKey of 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate?
The InChIKey is NKOSYIQFEBYPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-17-13-16(19(23)15-8-4-3-7-14(15)17)21-12-6-11-20-10-5-1-2-9-18(20)21/h3-4,7-8,13H,1-2,5-6,9-12H2,(H-,22,23).
What are the key properties of 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate?
4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate has a molecular weight of 310.40 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate is sourced from PubChem (CID 18339391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).