N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen

C28H28F2N3O5S- — CID 159282962

About N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen

N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen (PubChem CID 159282962) has the molecular formula C28H28F2N3O5S- and a molecular weight of 556.61 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen.

Molecular Properties

• Compound Name: N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen
• PubChem CID: 159282962
• Molecular Formula: C28H28F2N3O5S-
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.17
• IUPAC Name: N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen
• SMILES: CS(=O)[O-].NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.[H][H].[H][H]
• InChI: InChI=1S/C27H21F2N3O3.CH4O2S.2H2/c28-27(29)34-21-10-9-19(14-22(21)35-27)26(11-12-26)25(33)32-23-13-18-3-1-2-4-20(18)24(31-23)17-7-5-16(15-30)6-8-17;1-4(2)3;;/h1-10,13-14H,11-12,15,30H2,(H,31,32,33);1H3,(H,2,3);2*1H/p-1
• InChIKey: MDTUTGYTLWBTSD-UHFFFAOYSA-M
• XLogP: 5.34
• TPSA: 126.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen?

The IUPAC name of N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen (CID 159282962) is N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen.

What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen?

The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen is CS(=O)[O-].NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.[H][H].[H][H].

What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen?

The InChIKey is MDTUTGYTLWBTSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21F2N3O3.CH4O2S.2H2/c28-27(29)34-21-10-9-19(14-22(21)35-27)26(11-12-26)25(33)32-23-13-18-3-1-2-4-20(18)24(31-23)17-7-5-16(15-30)6-8-17;1-4(2)3;;/h1-10,13-14H,11-12,15,30H2,(H,31,32,33);1H3,(H,2,3);2*1H/p-1.

What are the key properties of N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen?

N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen has a molecular weight of 556.61 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen is sourced from PubChem (CID 159282962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).