1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride

C22H29ClN4O2 — CID 119321663

IUPAC1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCCCC(N)C(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(C)cc2)C1.Cl
InChIInChI=1S/C22H28N4O2.ClH/c1-3-5-19(23)21(27)26-13-12-18-16(14-26)6-4-7-20(18)25-22(28)24-17-10-8-15(2)9-11-17;/h4,6-11,19H,3,5,12-14,23H2,1-2H3,(H2,24,25,28);1H
InChIKeyRZYRWNSATMESRH-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.07
Rot. Bonds5

About 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride

1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride (PubChem CID 119321663) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
PubChem CID119321663
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCCCC(N)C(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(C)cc2)C1.Cl
InChIInChI=1S/C22H28N4O2.ClH/c1-3-5-19(23)21(27)26-13-12-18-16(14-26)6-4-7-20(18)25-22(28)24-17-10-8-15(2)9-11-17;/h4,6-11,19H,3,5,12-14,23H2,1-2H3,(H2,24,25,28);1H
InChIKeyRZYRWNSATMESRH-UHFFFAOYSA-N
XLogP4.07
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride with MolForge

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Related Compounds

1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321649
1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119780223
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86936082
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119321626
1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86950826
1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797
N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 86903712
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 166414355
1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 133457931
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride (CID 119321663) is 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride is CCCC(N)C(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(C)cc2)C1.Cl.
What is the InChIKey of 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
The InChIKey is RZYRWNSATMESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.ClH/c1-3-5-19(23)21(27)26-13-12-18-16(14-26)6-4-7-20(18)25-22(28)24-17-10-8-15(2)9-11-17;/h4,6-11,19H,3,5,12-14,23H2,1-2H3,(H2,24,25,28);1H.
What are the key properties of 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 119321663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).