N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H23N3O2 — CID 86937485

IUPACN-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC1CCN(C(=O)CNC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H23N3O2/c1-13-6-8-19(11-13)16(21)10-18-17(22)20-9-7-14-4-2-3-5-15(14)12-20/h2-5,13H,6-12H2,1H3,(H,18,22)
InChIKeyNYWYLZHFKQAYTB-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.62
Rot. Bonds2

About N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 86937485) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID86937485
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC1CCN(C(=O)CNC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H23N3O2/c1-13-6-8-19(11-13)16(21)10-18-17(22)20-9-7-14-4-2-3-5-15(14)12-20/h2-5,13H,6-12H2,1H3,(H,18,22)
InChIKeyNYWYLZHFKQAYTB-UHFFFAOYSA-N
XLogP1.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119647329
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119595767
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119624474
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-[2-(2,6-dimethylmorpholin-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47027634
N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 99806939
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119349582
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111209985
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 86937485) is N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC1CCN(C(=O)CNC(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is NYWYLZHFKQAYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13-6-8-19(11-13)16(21)10-18-17(22)20-9-7-14-4-2-3-5-15(14)12-20/h2-5,13H,6-12H2,1H3,(H,18,22).
What are the key properties of N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 86937485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).