trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide

C28H29N5O3S — CID 170036776

IUPACtrans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
SMILESCc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)Nc4ccc(CN(C)C)cn4)cc3)cc12
InChIInChI=1S/C28H29N5O3S/c1-18-14-29-16-21-5-8-22(12-24(18)21)31-28(34)26-13-25(26)20-6-9-23(10-7-20)37(35,36)32-27-11-4-19(15-30-27)17-33(2)3/h4-12,14-16,25-26H,13,17H2,1-3H3,(H,30,32)(H,31,34)/t25-,26+/m0/s1
InChIKeyQDQXNDIQRUYIRV-IZZNHLLZSA-N
MW515.64 g/mol
LogP4.54
Rot. Bonds8

About trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide (PubChem CID 170036776) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
PubChem CID170036776
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Nametrans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
SMILESCc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)Nc4ccc(CN(C)C)cn4)cc3)cc12
InChIInChI=1S/C28H29N5O3S/c1-18-14-29-16-21-5-8-22(12-24(18)21)31-28(34)26-13-25(26)20-6-9-23(10-7-20)37(35,36)32-27-11-4-19(15-30-27)17-33(2)3/h4-12,14-16,25-26H,13,17H2,1-3H3,(H,30,32)(H,31,34)/t25-,26+/m0/s1
InChIKeyQDQXNDIQRUYIRV-IZZNHLLZSA-N
XLogP4.54
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide (CID 170036776) is trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide is Cc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)Nc4ccc(CN(C)C)cn4)cc3)cc12.
What is the InChIKey of trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide?
The InChIKey is QDQXNDIQRUYIRV-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-18-14-29-16-21-5-8-22(12-24(18)21)31-28(34)26-13-25(26)20-6-9-23(10-7-20)37(35,36)32-27-11-4-19(15-30-27)17-33(2)3/h4-12,14-16,25-26H,13,17H2,1-3H3,(H,30,32)(H,31,34)/t25-,26+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 170036776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).