methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate

C26H30N4O4S — CID 156536096

IUPACmethyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC2CCc3cc(S(=O)(=O)NCC(C)C)c4cc(C5CC5)ncc4c32)cn1
InChIInChI=1S/C26H30N4O4S/c1-15(2)12-29-35(32,33)24-10-17-6-8-21(30-18-7-9-22(27-13-18)26(31)34-3)25(17)20-14-28-23(11-19(20)24)16-4-5-16/h7,9-11,13-16,21,29-30H,4-6,8,12H2,1-3H3
InChIKeyGWUASHSPOBKQFF-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.33
Rot. Bonds8

About methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate

methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate (PubChem CID 156536096) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate
PubChem CID156536096
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Namemethyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC2CCc3cc(S(=O)(=O)NCC(C)C)c4cc(C5CC5)ncc4c32)cn1
InChIInChI=1S/C26H30N4O4S/c1-15(2)12-29-35(32,33)24-10-17-6-8-21(30-18-7-9-22(27-13-18)26(31)34-3)25(17)20-14-28-23(11-19(20)24)16-4-5-16/h7,9-11,13-16,21,29-30H,4-6,8,12H2,1-3H3
InChIKeyGWUASHSPOBKQFF-UHFFFAOYSA-N
XLogP4.33
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

benzyl N-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]carbamate
CID 156535967
1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea
CID 156536179
3-cyclopropyl-9-hydroxy-9-methyl-N-(2-methylpropyl)-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide
CID 165176618
N-[(7R,9S)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-9-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide
CID 156536129
1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea
CID 156536094
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
3-cyclopropyl-7-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
CID 156536184
methyl 5-[[3-(2,2-dimethylpropanoyloxy)-2,5-dimethyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]pyridine-2-carboxylate
CID 67690667
N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide
CID 168800978
N-[3-cyclopropyl-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide
CID 156536139
methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate
CID 58420558
methyl 5-(2,4-dimethylpentanoylamino)pyridine-2-carboxylate
CID 170275874

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate (CID 156536096) is methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(NC2CCc3cc(S(=O)(=O)NCC(C)C)c4cc(C5CC5)ncc4c32)cn1.
What is the InChIKey of methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate?
The InChIKey is GWUASHSPOBKQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-15(2)12-29-35(32,33)24-10-17-6-8-21(30-18-7-9-22(27-13-18)26(31)34-3)25(17)20-14-28-23(11-19(20)24)16-4-5-16/h7,9-11,13-16,21,29-30H,4-6,8,12H2,1-3H3.
What are the key properties of methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate?
methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 156536096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).