1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea

C22H30N4O3S — CID 156536094

IUPAC1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1CCc2c1cc(S(=O)(=O)NCC(C)C)c1cc(C3CC3)ncc21
InChIInChI=1S/C22H30N4O3S/c1-4-23-22(27)26-19-8-7-15-16(19)10-21(30(28,29)25-11-13(2)3)17-9-20(14-5-6-14)24-12-18(15)17/h9-10,12-14,19,25H,4-8,11H2,1-3H3,(H2,23,26,27)/t19-/m1/s1
InChIKeyUFUZOETZIRGSOE-LJQANCHMSA-N
MW430.57 g/mol
LogP3.35
Rot. Bonds7

About 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea

1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea (PubChem CID 156536094) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea
PubChem CID156536094
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1CCc2c1cc(S(=O)(=O)NCC(C)C)c1cc(C3CC3)ncc21
InChIInChI=1S/C22H30N4O3S/c1-4-23-22(27)26-19-8-7-15-16(19)10-21(30(28,29)25-11-13(2)3)17-9-20(14-5-6-14)24-12-18(15)17/h9-10,12-14,19,25H,4-8,11H2,1-3H3,(H2,23,26,27)/t19-/m1/s1
InChIKeyUFUZOETZIRGSOE-LJQANCHMSA-N
XLogP3.35
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea?
The IUPAC name of 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea (CID 156536094) is 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea.
What is the SMILES notation for 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea?
The canonical SMILES for 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea is CCNC(=O)N[C@@H]1CCc2c1cc(S(=O)(=O)NCC(C)C)c1cc(C3CC3)ncc21.
What is the InChIKey of 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea?
The InChIKey is UFUZOETZIRGSOE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-23-22(27)26-19-8-7-15-16(19)10-21(30(28,29)25-11-13(2)3)17-9-20(14-5-6-14)24-12-18(15)17/h9-10,12-14,19,25H,4-8,11H2,1-3H3,(H2,23,26,27)/t19-/m1/s1.
What are the key properties of 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea?
1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea has a molecular weight of 430.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-ethylurea is sourced from PubChem (CID 156536094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).