2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H23N3O2 — CID 42957759

IUPAC2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)NC(=O)CCN1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C16H23N3O2/c1-11(2)18-15(20)7-8-19-10-13-6-4-3-5-12(13)9-14(19)16(17)21/h3-6,11,14H,7-10H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyIEVVHNHORUWLSP-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.81
Rot. Bonds5

About 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42957759) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID42957759
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)NC(=O)CCN1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C16H23N3O2/c1-11(2)18-15(20)7-8-19-10-13-6-4-3-5-12(13)9-14(19)16(17)21/h3-6,11,14H,7-10H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyIEVVHNHORUWLSP-UHFFFAOYSA-N
XLogP0.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55926915
(3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55941287
1-[3-oxo-3-(propan-2-ylamino)propyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566903
(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55936092
2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 120980475
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55936094
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98752081
3-[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-propan-2-ylpropanamide
CID 133120714
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42957759) is 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)NC(=O)CCN1Cc2ccccc2CC1C(N)=O.
What is the InChIKey of 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IEVVHNHORUWLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)18-15(20)7-8-19-10-13-6-4-3-5-12(13)9-14(19)16(17)21/h3-6,11,14H,7-10H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42957759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).