N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide

C29H34ClN5O2S — CID 165154195

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide (PubChem CID 165154195) has the molecular formula C29H34ClN5O2S and a molecular weight of 552.14 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
• PubChem CID: 165154195
• Molecular Formula: C29H34ClN5O2S
• Molecular Weight: 552.14 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
• SMILES: CN(C)CCCOc1cccc(CN(C)Cc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1
• InChI: InChI=1S/C29H34ClN5O2S/c1-34(2)12-5-13-37-23-7-4-6-21(15-23)18-35(3)19-27-25(30)16-26(38-27)29(36)33-17-20-8-9-24-22(14-20)10-11-32-28(24)31/h4,6-11,14-16H,5,12-13,17-19H2,1-3H3,(H2,31,32)(H,33,36)
• InChIKey: GOVWDUVMYRRLLX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.14
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide (CID 165154195) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide is CN(C)CCCOc1cccc(CN(C)Cc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1.

What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide?

The InChIKey is GOVWDUVMYRRLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O2S/c1-34(2)12-5-13-37-23-7-4-6-21(15-23)18-35(3)19-27-25(30)16-26(38-27)29(36)33-17-20-8-9-24-22(14-20)10-11-32-28(24)31/h4,6-11,14-16H,5,12-13,17-19H2,1-3H3,(H2,31,32)(H,33,36).

What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide?

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide has a molecular weight of 552.14 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 165154195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).