3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride

C37H42ClN5O5S — CID 72544912

IUPAC3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)C(=O)Cn3c-4nc4ccccc43)sc2C(=O)O)C2CCN(C(=O)CN(C)C)CC2)CC1.Cl
InChIInChI=1S/C37H41N5O5S.ClH/c1-22-8-10-23(11-9-22)36(45)42(25-14-16-40(17-15-25)33(44)21-39(2)3)30-19-32(48-34(30)37(46)47)24-12-13-26-27(18-24)31(43)20-41-29-7-5-4-6-28(29)38-35(26)41;/h4-7,12-13,18-19,22-23,25H,8-11,14-17,20-21H2,1-3H3,(H,46,47);1H
InChIKeyRFCGLUZAXVHLBW-UHFFFAOYSA-N
MW704.29 g/mol
LogP6.46
Rot. Bonds7

About 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride

3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride (PubChem CID 72544912) has the molecular formula C37H42ClN5O5S and a molecular weight of 704.29 g/mol. Its IUPAC name is 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride
PubChem CID72544912
Molecular FormulaC37H42ClN5O5S
Molecular Weight704.29 g/mol
Exact Mass703.26
IUPAC Name3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)C(=O)Cn3c-4nc4ccccc43)sc2C(=O)O)C2CCN(C(=O)CN(C)C)CC2)CC1.Cl
InChIInChI=1S/C37H41N5O5S.ClH/c1-22-8-10-23(11-9-22)36(45)42(25-14-16-40(17-15-25)33(44)21-39(2)3)30-19-32(48-34(30)37(46)47)24-12-13-26-27(18-24)31(43)20-41-29-7-5-4-6-28(29)38-35(26)41;/h4-7,12-13,18-19,22-23,25H,8-11,14-17,20-21H2,1-3H3,(H,46,47);1H
InChIKeyRFCGLUZAXVHLBW-UHFFFAOYSA-N
XLogP6.46
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.29
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride
CID 72547343
5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 72547095
3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid
CID 72545378
CID 59752348
CID 59752348
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 72544006
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
CID 59752311
5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 163740646
3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
CID 66652412

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride (CID 72544912) is 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride is CC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)C(=O)Cn3c-4nc4ccccc43)sc2C(=O)O)C2CCN(C(=O)CN(C)C)CC2)CC1.Cl.
What is the InChIKey of 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is RFCGLUZAXVHLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5S.ClH/c1-22-8-10-23(11-9-22)36(45)42(25-14-16-40(17-15-25)33(44)21-39(2)3)30-19-32(48-34(30)37(46)47)24-12-13-26-27(18-24)31(43)20-41-29-7-5-4-6-28(29)38-35(26)41;/h4-7,12-13,18-19,22-23,25H,8-11,14-17,20-21H2,1-3H3,(H,46,47);1H.
What are the key properties of 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride?
3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 704.29 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 72544912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).