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

C31H34N8O3S2 — CID 172810720

IUPAC1-[(7R,9R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-9-(pyridin-3-ylcarbamothioylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-pyridin-3-ylurea
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)[C@H](NC(=S)Nc1cccnc1)C[C@H]2NC(=O)Nc1cccnc1
InChIInChI=1S/C31H34N8O3S2/c1-18(2)14-35-44(41,42)28-12-23-26(38-30(40)36-20-5-3-9-32-15-20)13-27(39-31(43)37-21-6-4-10-33-16-21)29(23)24-17-34-25(11-22(24)28)19-7-8-19/h3-6,9-12,15-19,26-27,35H,7-8,13-14H2,1-2H3,(H2,36,38,40)(H2,37,39,43)/t26-,27-/m1/s1
InChIKeySDEVDOXNOWWMRJ-KAYWLYCHSA-N
MW630.80 g/mol
LogP5.13
Rot. Bonds9

About 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

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 (PubChem CID 172810720) has the molecular formula C31H34N8O3S2 and a molecular weight of 630.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(7R,9R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-9-(pyridin-3-ylcarbamothioylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-pyridin-3-ylurea
PubChem CID172810720
Molecular FormulaC31H34N8O3S2
Molecular Weight630.80 g/mol
Exact Mass630.22
IUPAC Name1-[(7R,9R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-9-(pyridin-3-ylcarbamothioylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-pyridin-3-ylurea
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)[C@H](NC(=S)Nc1cccnc1)C[C@H]2NC(=O)Nc1cccnc1
InChIInChI=1S/C31H34N8O3S2/c1-18(2)14-35-44(41,42)28-12-23-26(38-30(40)36-20-5-3-9-32-15-20)13-27(39-31(43)37-21-6-4-10-33-16-21)29(23)24-17-34-25(11-22(24)28)19-7-8-19/h3-6,9-12,15-19,26-27,35H,7-8,13-14H2,1-2H3,(H2,36,38,40)(H2,37,39,43)/t26-,27-/m1/s1
InChIKeySDEVDOXNOWWMRJ-KAYWLYCHSA-N
XLogP5.13
TPSA150.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)[C@H](NC(=S)Nc1cccnc1)C[C@H]2NC(=O)Nc1cccnc1.
What is the InChIKey of 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?
The InChIKey is SDEVDOXNOWWMRJ-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H34N8O3S2/c1-18(2)14-35-44(41,42)28-12-23-26(38-30(40)36-20-5-3-9-32-15-20)13-27(39-31(43)37-21-6-4-10-33-16-21)29(23)24-17-34-25(11-22(24)28)19-7-8-19/h3-6,9-12,15-19,26-27,35H,7-8,13-14H2,1-2H3,(H2,36,38,40)(H2,37,39,43)/t26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 630.80 g/mol, XLogP of 5.13, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172810720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).