1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

C23H29N3O3S — CID 86880487

IUPAC1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)NC(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C23H29N3O3S/c1-30(28,29)26-15-14-20-19(16-26)12-7-13-21(20)24-23(27)25-22(18-10-5-6-11-18)17-8-3-2-4-9-17/h2-4,7-9,12-13,18,22H,5-6,10-11,14-16H2,1H3,(H2,24,25,27)
InChIKeyHJCCLDMZTCELOQ-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.06
Rot. Bonds5

About 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (PubChem CID 86880487) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
PubChem CID86880487
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)NC(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C23H29N3O3S/c1-30(28,29)26-15-14-20-19(16-26)12-7-13-21(20)24-23(27)25-22(18-10-5-6-11-18)17-8-3-2-4-9-17/h2-4,7-9,12-13,18,22H,5-6,10-11,14-16H2,1H3,(H2,24,25,27)
InChIKeyHJCCLDMZTCELOQ-UHFFFAOYSA-N
XLogP4.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880478
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880483
N-[(R)-cyclopentyl(phenyl)methyl]-2-(4-ethylsulfonylpiperazin-1-yl)acetamide
CID 129367856
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880469
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 86880491
2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide
CID 86878392
4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
CID 86897613
N-[(S)-cyclohexyl(phenyl)methyl]-2-ethylsulfonylacetamide
CID 94493852
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide
CID 57493289
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86900791

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The IUPAC name of 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (CID 86880487) is 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is CS(=O)(=O)N1CCc2c(cccc2NC(=O)NC(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The InChIKey is HJCCLDMZTCELOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-30(28,29)26-15-14-20-19(16-26)12-7-13-21(20)24-23(27)25-22(18-10-5-6-11-18)17-8-3-2-4-9-17/h2-4,7-9,12-13,18,22H,5-6,10-11,14-16H2,1H3,(H2,24,25,27).
What are the key properties of 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea has a molecular weight of 427.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is sourced from PubChem (CID 86880487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).