N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride

C18H27ClN4O2 — CID 119477887

IUPACN-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)CNC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H26N4O2.ClH/c19-15-5-7-16(8-6-15)21-17(23)11-20-18(24)22-10-9-13-3-1-2-4-14(13)12-22;/h1-4,15-16H,5-12,19H2,(H,20,24)(H,21,23);1H
InChIKeyBXXDSYIGMHTDIU-UHFFFAOYSA-N
MW366.89 g/mol
LogP1.56
Rot. Bonds3

About N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride

N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride (PubChem CID 119477887) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
PubChem CID119477887
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC NameN-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)CNC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H26N4O2.ClH/c19-15-5-7-16(8-6-15)21-17(23)11-20-18(24)22-10-9-13-3-1-2-4-14(13)12-22;/h1-4,15-16H,5-12,19H2,(H,20,24)(H,21,23);1H
InChIKeyBXXDSYIGMHTDIU-UHFFFAOYSA-N
XLogP1.56
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119624474
N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-2-phenylacetamide;hydrochloride
CID 119474993
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119595767
N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86937485
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119549138
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
N-[2-[[(2R)-2-(ethylamino)propyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 120651384
N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119647329
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
CID 8909380
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride (CID 119477887) is N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride is Cl.NC1CCC(NC(=O)CNC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
The InChIKey is BXXDSYIGMHTDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.ClH/c19-15-5-7-16(8-6-15)21-17(23)11-20-18(24)22-10-9-13-3-1-2-4-14(13)12-22;/h1-4,15-16H,5-12,19H2,(H,20,24)(H,21,23);1H.
What are the key properties of N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride has a molecular weight of 366.89 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride is sourced from PubChem (CID 119477887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).