trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide

C29H30N6O3S — CID 146477904

IUPACtrans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)Nc4cncc(C5CCNCC5)n4)cc3)cc12
InChIInChI=1S/C29H30N6O3S/c1-18-14-31-15-21-2-5-22(12-24(18)21)33-29(36)26-13-25(26)19-3-6-23(7-4-19)39(37,38)35-28-17-32-16-27(34-28)20-8-10-30-11-9-20/h2-7,12,14-17,20,25-26,30H,8-11,13H2,1H3,(H,33,36)(H,34,35)/t25-,26+/m0/s1
InChIKeyYLRZEPPAUZLMKR-IZZNHLLZSA-N
MW542.67 g/mol
LogP4.34
Rot. Bonds7

About trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 146477904) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
PubChem CID146477904
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Nametrans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)Nc4cncc(C5CCNCC5)n4)cc3)cc12
InChIInChI=1S/C29H30N6O3S/c1-18-14-31-15-21-2-5-22(12-24(18)21)33-29(36)26-13-25(26)19-3-6-23(7-4-19)39(37,38)35-28-17-32-16-27(34-28)20-8-10-30-11-9-20/h2-7,12,14-17,20,25-26,30H,8-11,13H2,1H3,(H,33,36)(H,34,35)/t25-,26+/m0/s1
InChIKeyYLRZEPPAUZLMKR-IZZNHLLZSA-N
XLogP4.34
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide (CID 146477904) is trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide is Cc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)Nc4cncc(C5CCNCC5)n4)cc3)cc12.
What is the InChIKey of trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is YLRZEPPAUZLMKR-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-18-14-31-15-21-2-5-22(12-24(18)21)33-29(36)26-13-25(26)19-3-6-23(7-4-19)39(37,38)35-28-17-32-16-27(34-28)20-8-10-30-11-9-20/h2-7,12,14-17,20,25-26,30H,8-11,13H2,1H3,(H,33,36)(H,34,35)/t25-,26+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 542.67 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 146477904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).