trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride

C25H30Cl2N4O3S — CID 135374861

IUPACtrans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NC[C@H]2CCCNC2)cc1
InChIInChI=1S/C25H28N4O3S.2ClH/c30-25(29-21-6-3-20-16-27-11-9-19(20)12-21)24-13-23(24)18-4-7-22(8-5-18)33(31,32)28-15-17-2-1-10-26-14-17;;/h3-9,11-12,16-17,23-24,26,28H,1-2,10,13-15H2,(H,29,30);2*1H/t17-,23-,24+;;/m0../s1
InChIKeyDXXAQVJXSPRDNL-ALBJXQHFSA-N
MW537.51 g/mol
LogP4.10
Rot. Bonds7

About trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride

trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride (PubChem CID 135374861) has the molecular formula C25H30Cl2N4O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride
PubChem CID135374861
Molecular FormulaC25H30Cl2N4O3S
Molecular Weight537.51 g/mol
Exact Mass536.14
IUPAC Nametrans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NC[C@H]2CCCNC2)cc1
InChIInChI=1S/C25H28N4O3S.2ClH/c30-25(29-21-6-3-20-16-27-11-9-19(20)12-21)24-13-23(24)18-4-7-22(8-5-18)33(31,32)28-15-17-2-1-10-26-14-17;;/h3-9,11-12,16-17,23-24,26,28H,1-2,10,13-15H2,(H,29,30);2*1H/t17-,23-,24+;;/m0../s1
InChIKeyDXXAQVJXSPRDNL-ALBJXQHFSA-N
XLogP4.10
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 155370506
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939
tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 135349493
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
N-[4-(cyclopropylmethylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 119287765
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
N-[4-[(2,4-difluorophenyl)methylsulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778315
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride?
The IUPAC name of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride (CID 135374861) is trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride.
What is the SMILES notation for trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride?
The canonical SMILES for trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NC[C@H]2CCCNC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride?
The InChIKey is DXXAQVJXSPRDNL-ALBJXQHFSA-N. The full InChI is InChI=1S/C25H28N4O3S.2ClH/c30-25(29-21-6-3-20-16-27-11-9-19(20)12-21)24-13-23(24)18-4-7-22(8-5-18)33(31,32)28-15-17-2-1-10-26-14-17;;/h3-9,11-12,16-17,23-24,26,28H,1-2,10,13-15H2,(H,29,30);2*1H/t17-,23-,24+;;/m0../s1.
What are the key properties of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride?
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride has a molecular weight of 537.51 g/mol, XLogP of 4.10, 7 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-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 135374861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).