[1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea

C17H22ClN3O2 — CID 71866703

IUPAC[1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea
SMILESNC(=O)NC1(C(=O)N2CCc3c(Cl)cccc3C2)CCCCC1
InChIInChI=1S/C17H22ClN3O2/c18-14-6-4-5-12-11-21(10-7-13(12)14)15(22)17(20-16(19)23)8-2-1-3-9-17/h4-6H,1-3,7-11H2,(H3,19,20,23)
InChIKeyTVAPUZXFCNHZRD-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.60
Rot. Bonds2

About [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea

[1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea (PubChem CID 71866703) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea.

Molecular Properties

Compound Name[1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea
PubChem CID71866703
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name[1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea
SMILESNC(=O)NC1(C(=O)N2CCc3c(Cl)cccc3C2)CCCCC1
InChIInChI=1S/C17H22ClN3O2/c18-14-6-4-5-12-11-21(10-7-13(12)14)15(22)17(20-16(19)23)8-2-1-3-9-17/h4-6H,1-3,7-11H2,(H3,19,20,23)
InChIKeyTVAPUZXFCNHZRD-UHFFFAOYSA-N
XLogP2.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095911
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4028655
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
CID 4882563
3-chloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541808
N-[(2-chlorophenyl)methyl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 4673479
[1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea
CID 4883049
N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 9461604
5-(2-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 4209654
5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 4882680
N-(4-chlorobenzyl)-3-[(10aS)-1,3-dioxo-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-2(3H)-yl]propanamide
CID 7646889
(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10792994
2-[(2-Chlorophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 16011404

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea?
The IUPAC name of [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea (CID 71866703) is [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea.
What is the SMILES notation for [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea?
The canonical SMILES for [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea is NC(=O)NC1(C(=O)N2CCc3c(Cl)cccc3C2)CCCCC1.
What is the InChIKey of [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea?
The InChIKey is TVAPUZXFCNHZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c18-14-6-4-5-12-11-21(10-7-13(12)14)15(22)17(20-16(19)23)8-2-1-3-9-17/h4-6H,1-3,7-11H2,(H3,19,20,23).
What are the key properties of [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea?
[1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea has a molecular weight of 335.84 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea is sourced from PubChem (CID 71866703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).