methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate

C30H30N4O7 — CID 59702227

IUPACmethyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc(N)n4CCCO)ccc2C1=O
InChIInChI=1S/C30H30N4O7/c1-38-27(36)16-23(19-6-9-24-26(15-19)40-17-39-24)33-12-10-18-14-20(7-8-21(18)29(33)37)41-25-5-2-4-22-28(25)32-30(31)34(22)11-3-13-35/h2,4-9,14-15,23,35H,3,10-13,16-17H2,1H3,(H2,31,32)
InChIKeySQWXXYFUZQQDJJ-UHFFFAOYSA-N
MW558.59 g/mol
LogP3.82
Rot. Bonds9

About methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate

methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 59702227) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID59702227
Molecular FormulaC30H30N4O7
Molecular Weight558.59 g/mol
Exact Mass558.21
IUPAC Namemethyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc(N)n4CCCO)ccc2C1=O
InChIInChI=1S/C30H30N4O7/c1-38-27(36)16-23(19-6-9-24-26(15-19)40-17-39-24)33-12-10-18-14-20(7-8-21(18)29(33)37)41-25-5-2-4-22-28(25)32-30(31)34(22)11-3-13-35/h2,4-9,14-15,23,35H,3,10-13,16-17H2,1H3,(H2,31,32)
InChIKeySQWXXYFUZQQDJJ-UHFFFAOYSA-N
XLogP3.82
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate (CID 59702227) is methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate is COC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc(N)n4CCCO)ccc2C1=O.
What is the InChIKey of methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is SQWXXYFUZQQDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7/c1-38-27(36)16-23(19-6-9-24-26(15-19)40-17-39-24)33-12-10-18-14-20(7-8-21(18)29(33)37)41-25-5-2-4-22-28(25)32-30(31)34(22)11-3-13-35/h2,4-9,14-15,23,35H,3,10-13,16-17H2,1H3,(H2,31,32).
What are the key properties of methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate?
methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 558.59 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2-amino-1-(3-hydroxypropyl)benzimidazol-4-yl]oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 59702227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).