benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate

C27H31N3O4S — CID 156535967

IUPACbenzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H31N3O4S/c1-17(2)14-29-35(32,33)25-12-20-10-11-23(30-27(31)34-16-18-6-4-3-5-7-18)26(20)22-15-28-24(13-21(22)25)19-8-9-19/h3-7,12-13,15,17,19,23,29H,8-11,14,16H2,1-2H3,(H,30,31)
InChIKeyNKOGQFJBTOQGQE-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.96
Rot. Bonds8

About benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate

benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate (PubChem CID 156535967) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate
PubChem CID156535967
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Namebenzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H31N3O4S/c1-17(2)14-29-35(32,33)25-12-20-10-11-23(30-27(31)34-16-18-6-4-3-5-7-18)26(20)22-15-28-24(13-21(22)25)19-8-9-19/h3-7,12-13,15,17,19,23,29H,8-11,14,16H2,1-2H3,(H,30,31)
InChIKeyNKOGQFJBTOQGQE-UHFFFAOYSA-N
XLogP4.96
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate with MolForge

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Related Compounds

benzyl N-(7-methyl-2,3-dihydro-1H-inden-1-yl)carbamate
CID 167740174
1-[(7R,9R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-9-(pyridin-3-ylcarbamothioylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-pyridin-3-ylurea
CID 172810720
benzyl N-[(1R)-1-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]carbamate
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benzyl N-(2-methyl-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)carbamate
CID 58304090
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate
CID 70089901
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate?
The IUPAC name of benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate (CID 156535967) is benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate.
What is the SMILES notation for benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate?
The canonical SMILES for benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate is CC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(NC(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate?
The InChIKey is NKOGQFJBTOQGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-17(2)14-29-35(32,33)25-12-20-10-11-23(30-27(31)34-16-18-6-4-3-5-7-18)26(20)22-15-28-24(13-21(22)25)19-8-9-19/h3-7,12-13,15,17,19,23,29H,8-11,14,16H2,1-2H3,(H,30,31).
What are the key properties of benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate?
benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate has a molecular weight of 493.63 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate is sourced from PubChem (CID 156535967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).