2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride

C20H30ClN3O — CID 119926362

IUPAC2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
SMILESCl.O=C(CN1CCC(NCC2CC2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H29N3O.ClH/c24-20(23-12-7-17-3-1-2-4-18(17)14-23)15-22-10-8-19(9-11-22)21-13-16-5-6-16;/h1-4,16,19,21H,5-15H2;1H
InChIKeyWEZSJDLJTPBXKZ-UHFFFAOYSA-N
MW363.93 g/mol
LogP2.46
Rot. Bonds5

About 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride

2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride (PubChem CID 119926362) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
PubChem CID119926362
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
SMILESCl.O=C(CN1CCC(NCC2CC2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H29N3O.ClH/c24-20(23-12-7-17-3-1-2-4-18(17)14-23)15-22-10-8-19(9-11-22)21-13-16-5-6-16;/h1-4,16,19,21H,5-15H2;1H
InChIKeyWEZSJDLJTPBXKZ-UHFFFAOYSA-N
XLogP2.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride with MolForge

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Related Compounds

2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 119926401
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119624474
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113728
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918451
2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077957
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119623462
(2R)-N-cyclopropyl-2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 35913843
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The IUPAC name of 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride (CID 119926362) is 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride is Cl.O=C(CN1CCC(NCC2CC2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The InChIKey is WEZSJDLJTPBXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.ClH/c24-20(23-12-7-17-3-1-2-4-18(17)14-23)15-22-10-8-19(9-11-22)21-13-16-5-6-16;/h1-4,16,19,21H,5-15H2;1H.
What are the key properties of 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride has a molecular weight of 363.93 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 119926362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).