N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide

C24H27N3O4 — CID 42879541

IUPACN-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(-c3ccccc3OC)c(N)n(CC3CCCO3)c(=O)c2c1
InChIInChI=1S/C24H27N3O4/c1-3-21(28)26-15-10-11-17-19(13-15)24(29)27(14-16-7-6-12-31-16)23(25)22(17)18-8-4-5-9-20(18)30-2/h4-5,8-11,13,16H,3,6-7,12,14,25H2,1-2H3,(H,26,28)
InChIKeyADKABUZFOYRCFY-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.79
Rot. Bonds6

About N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide

N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide (PubChem CID 42879541) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide.

Molecular Properties

Compound NameN-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide
PubChem CID42879541
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(-c3ccccc3OC)c(N)n(CC3CCCO3)c(=O)c2c1
InChIInChI=1S/C24H27N3O4/c1-3-21(28)26-15-10-11-17-19(13-15)24(29)27(14-16-7-6-12-31-16)23(25)22(17)18-8-4-5-9-20(18)30-2/h4-5,8-11,13,16H,3,6-7,12,14,25H2,1-2H3,(H,26,28)
InChIKeyADKABUZFOYRCFY-UHFFFAOYSA-N
XLogP3.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide
CID 42879520
1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea
CID 42879558
4-amino-N-(2-methoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 27451372
N-[3-amino-4-(2-fluorophenyl)-2-(2-methoxyethyl)-1-oxoisoquinolin-7-yl]cyclopropanecarboxamide
CID 42879512
2-[6,7-dimethoxy-2,4-dioxo-3-(oxolan-2-ylmethyl)quinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 15989579
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
CID 17362050
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4050229
methyl 2-amino-4-(2-methoxyphenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 666516
N-(4-amino-3-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 63953371
N-(3-amino-4-methoxyphenyl)-3-(oxolan-2-yl)propanamide;hydrochloride
CID 119419458

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide?
The IUPAC name of N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide (CID 42879541) is N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide.
What is the SMILES notation for N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide?
The canonical SMILES for N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide is CCC(=O)Nc1ccc2c(-c3ccccc3OC)c(N)n(CC3CCCO3)c(=O)c2c1.
What is the InChIKey of N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide?
The InChIKey is ADKABUZFOYRCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-21(28)26-15-10-11-17-19(13-15)24(29)27(14-16-7-6-12-31-16)23(25)22(17)18-8-4-5-9-20(18)30-2/h4-5,8-11,13,16H,3,6-7,12,14,25H2,1-2H3,(H,26,28).
What are the key properties of N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide?
N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide has a molecular weight of 421.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide is sourced from PubChem (CID 42879541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).