N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride

C21H31ClN4O2 — CID 119624474

IUPACN-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
SMILESCl.O=C(CNC(=O)N1CCc2ccccc2C1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C21H30N4O2.ClH/c26-20(24-11-8-19(9-12-24)22-13-16-5-6-16)14-23-21(27)25-10-7-17-3-1-2-4-18(17)15-25;/h1-4,16,19,22H,5-15H2,(H,23,27);1H
InChIKeyBCRRCEUUHZTEDI-UHFFFAOYSA-N
MW406.96 g/mol
LogP2.17
Rot. Bonds5

About N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride

N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride (PubChem CID 119624474) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
PubChem CID119624474
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC NameN-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
SMILESCl.O=C(CNC(=O)N1CCc2ccccc2C1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C21H30N4O2.ClH/c26-20(24-11-8-19(9-12-24)22-13-16-5-6-16)14-23-21(27)25-10-7-17-3-1-2-4-18(17)15-25;/h1-4,16,19,22H,5-15H2,(H,23,27);1H
InChIKeyBCRRCEUUHZTEDI-UHFFFAOYSA-N
XLogP2.17
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119647329
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119926362
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86937485
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119623462
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119595767
N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119477887
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione;hydrochloride
CID 119623873
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119349582
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94021427
3,4-dichloro-N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]benzamide
CID 119622615

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride (CID 119624474) is N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride is Cl.O=C(CNC(=O)N1CCc2ccccc2C1)N1CCC(NCC2CC2)CC1.
What is the InChIKey of N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
The InChIKey is BCRRCEUUHZTEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c26-20(24-11-8-19(9-12-24)22-13-16-5-6-16)14-23-21(27)25-10-7-17-3-1-2-4-18(17)15-25;/h1-4,16,19,22H,5-15H2,(H,23,27);1H.
What are the key properties of N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride is sourced from PubChem (CID 119624474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).