ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate

C30H30N4O4 — CID 135983771

IUPACethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C30H30N4O4/c1-2-37-27(35)19-25(20-8-4-3-5-9-20)33-17-14-21-18-22(12-13-23(21)29(33)36)38-26-11-6-10-24-28(26)32-30-31-15-7-16-34(24)30/h3-6,8-13,18,25H,2,7,14-17,19H2,1H3,(H,31,32)
InChIKeyHRRMOHQYJLCSEF-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.34
Rot. Bonds7

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

ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate (PubChem CID 135983771) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate
PubChem CID135983771
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Nameethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C30H30N4O4/c1-2-37-27(35)19-25(20-8-4-3-5-9-20)33-17-14-21-18-22(12-13-23(21)29(33)36)38-26-11-6-10-24-28(26)32-30-31-15-7-16-34(24)30/h3-6,8-13,18,25H,2,7,14-17,19H2,1H3,(H,31,32)
InChIKeyHRRMOHQYJLCSEF-UHFFFAOYSA-N
XLogP5.34
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate 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 ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate (CID 135983771) is ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O.
What is the InChIKey of ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate?
The InChIKey is HRRMOHQYJLCSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-2-37-27(35)19-25(20-8-4-3-5-9-20)33-17-14-21-18-22(12-13-23(21)29(33)36)38-26-11-6-10-24-28(26)32-30-31-15-7-16-34(24)30/h3-6,8-13,18,25H,2,7,14-17,19H2,1H3,(H,31,32).
What are the key properties of ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate?
ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate has a molecular weight of 510.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 135983771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).