2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide

C25H29N3O3 — CID 86938845

IUPAC2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H29N3O3/c1-27(25(31)19-12-13-19)22-10-5-4-9-21(22)24(30)26-15-6-11-23(29)28-16-14-18-7-2-3-8-20(18)17-28/h2-5,7-10,19H,6,11-17H2,1H3,(H,26,30)
InChIKeyZABVNHIFFBPPBN-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.15
Rot. Bonds7

About 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide

2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide (PubChem CID 86938845) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
PubChem CID86938845
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H29N3O3/c1-27(25(31)19-12-13-19)22-10-5-4-9-21(22)24(30)26-15-6-11-23(29)28-16-14-18-7-2-3-8-20(18)17-28/h2-5,7-10,19H,6,11-17H2,1H3,(H,26,30)
InChIKeyZABVNHIFFBPPBN-UHFFFAOYSA-N
XLogP3.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide
CID 86938722
5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide
CID 86938580
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111830546
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 86938599
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 86939008
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
CID 86938735
N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-oxopentanamide
CID 95748596
6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86938687

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide?
The IUPAC name of 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide (CID 86938845) is 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide.
What is the SMILES notation for 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide?
The canonical SMILES for 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide is CN(C(=O)C1CC1)c1ccccc1C(=O)NCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide?
The InChIKey is ZABVNHIFFBPPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-27(25(31)19-12-13-19)22-10-5-4-9-21(22)24(30)26-15-6-11-23(29)28-16-14-18-7-2-3-8-20(18)17-28/h2-5,7-10,19H,6,11-17H2,1H3,(H,26,30).
What are the key properties of 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide?
2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide has a molecular weight of 419.53 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide is sourced from PubChem (CID 86938845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).