N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide

C24H35N3O3 — CID 22175762

IUPACN-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide
SMILESCCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(NC(=O)C3CCCC3)cc12
InChIInChI=1S/C24H35N3O3/c1-4-5-12-30-22-20-13-18(26-23(28)17-8-6-7-9-17)10-11-19(20)24(29)27(15-16(2)3)21(22)14-25/h10-11,13,16-17H,4-9,12,14-15,25H2,1-3H3,(H,26,28)
InChIKeyIOXKXDHONMCDMP-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.42
Rot. Bonds9

About N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide

N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide (PubChem CID 22175762) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide
PubChem CID22175762
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide
SMILESCCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(NC(=O)C3CCCC3)cc12
InChIInChI=1S/C24H35N3O3/c1-4-5-12-30-22-20-13-18(26-23(28)17-8-6-7-9-17)10-11-19(20)24(29)27(15-16(2)3)21(22)14-25/h10-11,13,16-17H,4-9,12,14-15,25H2,1-3H3,(H,26,28)
InChIKeyIOXKXDHONMCDMP-UHFFFAOYSA-N
XLogP4.42
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 22175309
3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride
CID 22176373
N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]cyclopropanecarboxamide
CID 110459839
N-(3,4-dipropoxyphenyl)cyclobutanecarboxamide
CID 78779732
N-[9-ethyl-6-(hydroxymethyl)carbazol-3-yl]cyclohexanecarboxamide
CID 143174417
ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13302089
2-butoxyethyl 4-(cyclopropanecarbonylamino)benzoate
CID 52709382
N-[4-(2-aminoethoxy)phenyl]cyclobutanecarboxamide
CID 43369279
N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)cyclopentanecarboxamide
CID 110461340
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
N-[4-[3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]cyclopentanecarboxamide
CID 78150380
N-[3-(butanoylamino)phenyl]cyclopentanecarboxamide
CID 47309445

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide?
The IUPAC name of N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide (CID 22175762) is N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide is CCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(NC(=O)C3CCCC3)cc12.
What is the InChIKey of N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide?
The InChIKey is IOXKXDHONMCDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-4-5-12-30-22-20-13-18(26-23(28)17-8-6-7-9-17)10-11-19(20)24(29)27(15-16(2)3)21(22)14-25/h10-11,13,16-17H,4-9,12,14-15,25H2,1-3H3,(H,26,28).
What are the key properties of N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide?
N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide has a molecular weight of 413.56 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide is sourced from PubChem (CID 22175762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).