trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

C24H26N4O3S — CID 135374939

IUPACtrans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NC2CCNCC2)cc1
InChIInChI=1S/C24H26N4O3S/c29-24(27-20-4-1-18-15-26-10-7-17(18)13-20)23-14-22(23)16-2-5-21(6-3-16)32(30,31)28-19-8-11-25-12-9-19/h1-7,10,13,15,19,22-23,25,28H,8-9,11-12,14H2,(H,27,29)/t22-,23+/m0/s1
InChIKeyGNPISLOHLRSZHY-XZOQPEGZSA-N
MW450.56 g/mol
LogP3.01
Rot. Bonds6

About trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 135374939) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
PubChem CID135374939
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Nametrans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NC2CCNCC2)cc1
InChIInChI=1S/C24H26N4O3S/c29-24(27-20-4-1-18-15-26-10-7-17(18)13-20)23-14-22(23)16-2-5-21(6-3-16)32(30,31)28-19-8-11-25-12-9-19/h1-7,10,13,15,19,22-23,25,28H,8-9,11-12,14H2,(H,27,29)/t22-,23+/m0/s1
InChIKeyGNPISLOHLRSZHY-XZOQPEGZSA-N
XLogP3.01
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride
CID 135374861
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 155370506
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 146477904
tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 135349493
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 135199989
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
CID 155370547
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (CID 135374939) is trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NC2CCNCC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is GNPISLOHLRSZHY-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H26N4O3S/c29-24(27-20-4-1-18-15-26-10-7-17(18)13-20)23-14-22(23)16-2-5-21(6-3-16)32(30,31)28-19-8-11-25-12-9-19/h1-7,10,13,15,19,22-23,25,28H,8-9,11-12,14H2,(H,27,29)/t22-,23+/m0/s1.
What are the key properties of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135374939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).