N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide

C25H28N2O5 — CID 140606609

IUPACN-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide
SMILESCCC(CC)n1cc(C(=O)NC2COc3ccccc32)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C25H28N2O5/c1-5-15(6-2)27-13-19(17-11-22(30-3)23(31-4)12-18(17)25(27)29)24(28)26-20-14-32-21-10-8-7-9-16(20)21/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,28)
InChIKeyFEORNPWCZSUYFZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.24
Rot. Bonds7

About N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide

N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide (PubChem CID 140606609) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide
PubChem CID140606609
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC NameN-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide
SMILESCCC(CC)n1cc(C(=O)NC2COc3ccccc32)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C25H28N2O5/c1-5-15(6-2)27-13-19(17-11-22(30-3)23(31-4)12-18(17)25(27)29)24(28)26-20-14-32-21-10-8-7-9-16(20)21/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,28)
InChIKeyFEORNPWCZSUYFZ-UHFFFAOYSA-N
XLogP4.24
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide with MolForge

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Related Compounds

Itopride
CID 3792
Itopride Hydrochloride
CID 129791
5H-(1,3)Dioxolo(5,6)indeno(1,2-C)isoquinoline-5,12(6H)-dione, 6-(3-((2-hydroxyethyl)amino)propyl)-2,3-dimethoxy-
CID 397888
Ethyl 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4289057
N-{[(3s,4s)-4-Benzylpyrrolidin-3-Yl]methyl}-4-Methoxy-3-(3-Methoxypropoxy)-N-(Propan-2-Yl)benzamide
CID 11518143
(3s,4s)-4-({[4-Methoxy-3-(3-Methoxypropoxy)benzoyl](Propan-2-Yl)amino}methyl)pyrrolidin-3-Yl Benzylcarbamate
CID 59271992
2-[2-(4-Aminophenyl)ethyl]-4,5-bispentyloxy-2,3-dihydroisoindol-1-one
CID 19363234
5-(2-Methoxyphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 4988615
N-[2-(dimethylamino)ethyl]-2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 5322764
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 2996143
N-(2-phenoxyethyl)-1,3-benzodioxole-5-carboxamide
CID 1811255
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxybenzamide
CID 2971232

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide (CID 140606609) is N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide is CCC(CC)n1cc(C(=O)NC2COc3ccccc32)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide?
The InChIKey is FEORNPWCZSUYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-5-15(6-2)27-13-19(17-11-22(30-3)23(31-4)12-18(17)25(27)29)24(28)26-20-14-32-21-10-8-7-9-16(20)21/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,28).
What are the key properties of N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide?
N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 140606609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).