2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C17H21N3O3 — CID 173232723

IUPAC2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCCC1C(=O)N1CCc2ccccc2C1C(N)=O
InChIInChI=1S/C17H21N3O3/c1-11(21)19-9-4-7-14(19)17(23)20-10-8-12-5-2-3-6-13(12)15(20)16(18)22/h2-3,5-6,14-15H,4,7-10H2,1H3,(H2,18,22)
InChIKeyBPPFGCNWVODHMS-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.61
Rot. Bonds2

About 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 173232723) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID173232723
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCCC1C(=O)N1CCc2ccccc2C1C(N)=O
InChIInChI=1S/C17H21N3O3/c1-11(21)19-9-4-7-14(19)17(23)20-10-8-12-5-2-3-6-13(12)15(20)16(18)22/h2-3,5-6,14-15H,4,7-10H2,1H3,(H2,18,22)
InChIKeyBPPFGCNWVODHMS-UHFFFAOYSA-N
XLogP0.61
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232200
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232159
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
2-acetyl-N,N-diethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014905
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
1-(2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 175823470
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134279503
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 166317438
methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 70047932

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 173232723) is 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)N1CCCC1C(=O)N1CCc2ccccc2C1C(N)=O.
What is the InChIKey of 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is BPPFGCNWVODHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(21)19-9-4-7-14(19)17(23)20-10-8-12-5-2-3-6-13(12)15(20)16(18)22/h2-3,5-6,14-15H,4,7-10H2,1H3,(H2,18,22).
What are the key properties of 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 173232723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).