7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H33N3O3 — CID 53146412

IUPAC7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)CC1CCCC1)C(C(=O)N(C)C)C2
InChIInChI=1S/C23H33N3O3/c1-4-7-21(27)24-19-11-10-17-14-20(23(29)25(2)3)26(15-18(17)13-19)22(28)12-16-8-5-6-9-16/h10-11,13,16,20H,4-9,12,14-15H2,1-3H3,(H,24,27)
InChIKeyJDTLGIIZDDMXSD-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.35
Rot. Bonds6

About 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53146412) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID53146412
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)CC1CCCC1)C(C(=O)N(C)C)C2
InChIInChI=1S/C23H33N3O3/c1-4-7-21(27)24-19-11-10-17-14-20(23(29)25(2)3)26(15-18(17)13-19)22(28)12-16-8-5-6-9-16/h10-11,13,16,20H,4-9,12,14-15H2,1-3H3,(H,24,27)
InChIKeyJDTLGIIZDDMXSD-UHFFFAOYSA-N
XLogP3.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95095880
7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146426
7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146407
7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146472
7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146474
6-(butanoylamino)-N-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 58055291
2-cyclopentyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 63901315
N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
CID 54786752
N-[(3R)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095833
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
3-chloro-N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)propanamide
CID 110461021
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)pentanamide
CID 16929978

Frequently Asked Questions

What is the IUPAC name of 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53146412) is 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCC(=O)Nc1ccc2c(c1)CN(C(=O)CC1CCCC1)C(C(=O)N(C)C)C2.
What is the InChIKey of 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JDTLGIIZDDMXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-4-7-21(27)24-19-11-10-17-14-20(23(29)25(2)3)26(15-18(17)13-19)22(28)12-16-8-5-6-9-16/h10-11,13,16,20H,4-9,12,14-15H2,1-3H3,(H,24,27).
What are the key properties of 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53146412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).