3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid

C27H25N5O4 — CID 135949396

IUPAC3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34)
InChIKeyIZJKOCVIGXNCTL-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.25
Rot. Bonds6

About 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid

3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid (PubChem CID 135949396) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid
PubChem CID135949396
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34)
InChIKeyIZJKOCVIGXNCTL-UHFFFAOYSA-N
XLogP4.25
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid 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 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid (CID 135949396) is 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O.
What is the InChIKey of 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid?
The InChIKey is IZJKOCVIGXNCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34).
What are the key properties of 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid?
3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid has a molecular weight of 483.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 135949396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).