methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate

C30H28N4O6 — CID 135983776

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C30H28N4O6/c1-37-27(35)16-23(19-6-9-24-26(15-19)39-17-38-24)33-13-10-18-14-20(7-8-21(18)29(33)36)40-25-5-2-4-22-28(25)32-30-31-11-3-12-34(22)30/h2,4-9,14-15,23H,3,10-13,16-17H2,1H3,(H,31,32)
InChIKeyOGYKDQSKBDWUBN-UHFFFAOYSA-N
MW540.58 g/mol
LogP4.68
Rot. Bonds6

About methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate

methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate (PubChem CID 135983776) has the molecular formula C30H28N4O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate
PubChem CID135983776
Molecular FormulaC30H28N4O6
Molecular Weight540.58 g/mol
Exact Mass540.20
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIInChI=1S/C30H28N4O6/c1-37-27(35)16-23(19-6-9-24-26(15-19)39-17-38-24)33-13-10-18-14-20(7-8-21(18)29(33)36)40-25-5-2-4-22-28(25)32-30-31-11-3-12-34(22)30/h2,4-9,14-15,23H,3,10-13,16-17H2,1H3,(H,31,32)
InChIKeyOGYKDQSKBDWUBN-UHFFFAOYSA-N
XLogP4.68
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate with MolForge

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Related Compounds

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
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 59702192
(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690871
ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 59702260
(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 1485225
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 142079526
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate
CID 162952850
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate
CID 21250925
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate (CID 135983776) is methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate is COC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate?
The InChIKey is OGYKDQSKBDWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6/c1-37-27(35)16-23(19-6-9-24-26(15-19)39-17-38-24)33-13-10-18-14-20(7-8-21(18)29(33)36)40-25-5-2-4-22-28(25)32-30-31-11-3-12-34(22)30/h2,4-9,14-15,23H,3,10-13,16-17H2,1H3,(H,31,32).
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate?
methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate has a molecular weight of 540.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-3-[1-oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoate is sourced from PubChem (CID 135983776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).