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

C29H34ClN5O2S — CID 165154195

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
SMILESCN(C)CCCOc1cccc(CN(C)Cc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1
InChIInChI=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)
InChIKeyGOVWDUVMYRRLLX-UHFFFAOYSA-N
MW552.14 g/mol
LogP5.42
Rot. Bonds12

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 NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
PubChem CID165154195
Molecular FormulaC29H34ClN5O2S
Molecular Weight552.14 g/mol
Exact Mass551.21
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
SMILESCN(C)CCCOc1cccc(CN(C)Cc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1
InChIInChI=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)
InChIKeyGOVWDUVMYRRLLX-UHFFFAOYSA-N
XLogP5.42
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.14
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).