trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide

C25H26N4O3S — CID 155370506

IUPACtrans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NCC2=CCCNC2)cc1
InChIInChI=1S/C25H26N4O3S/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/h2-9,11-12,16,23-24,26,28H,1,10,13-15H2,(H,29,30)/t23-,24+/m0/s1
InChIKeyCCPDTXQLKCQBTQ-BJKOFHAPSA-N
MW462.58 g/mol
LogP3.17
Rot. Bonds7

About trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 155370506) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide
PubChem CID155370506
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Nametrans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NCC2=CCCNC2)cc1
InChIInChI=1S/C25H26N4O3S/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/h2-9,11-12,16,23-24,26,28H,1,10,13-15H2,(H,29,30)/t23-,24+/m0/s1
InChIKeyCCPDTXQLKCQBTQ-BJKOFHAPSA-N
XLogP3.17
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939
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
tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 135349493
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-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 135199989
N-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778271

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide (CID 155370506) is trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NCC2=CCCNC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is CCPDTXQLKCQBTQ-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H26N4O3S/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/h2-9,11-12,16,23-24,26,28H,1,10,13-15H2,(H,29,30)/t23-,24+/m0/s1.
What are the key properties of trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 3.17, 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-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 155370506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).