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

C34H37ClN4O6S2 — CID 72547343

IUPAC3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)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(S(C)(=O)=O)CC2)CC1.Cl
InChIInChI=1S/C34H36N4O6S2.ClH/c1-20-7-9-21(10-8-20)33(40)38(23-13-15-36(16-14-23)46(2,43)44)28-18-30(45-31(28)34(41)42)22-11-12-24-25(17-22)29(39)19-37-27-6-4-3-5-26(27)35-32(24)37;/h3-6,11-12,17-18,20-21,23H,7-10,13-16,19H2,1-2H3,(H,41,42);1H
InChIKeyGZLWGMCDOVJWLD-UHFFFAOYSA-N
MW697.28 g/mol
LogP6.33
Rot. Bonds6

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

3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride (PubChem CID 72547343) has the molecular formula C34H37ClN4O6S2 and a molecular weight of 697.28 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride
PubChem CID72547343
Molecular FormulaC34H37ClN4O6S2
Molecular Weight697.28 g/mol
Exact Mass696.18
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)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(S(C)(=O)=O)CC2)CC1.Cl
InChIInChI=1S/C34H36N4O6S2.ClH/c1-20-7-9-21(10-8-20)33(40)38(23-13-15-36(16-14-23)46(2,43)44)28-18-30(45-31(28)34(41)42)22-11-12-24-25(17-22)29(39)19-37-27-6-4-3-5-26(27)35-32(24)37;/h3-6,11-12,17-18,20-21,23H,7-10,13-16,19H2,1-2H3,(H,41,42);1H
InChIKeyGZLWGMCDOVJWLD-UHFFFAOYSA-N
XLogP6.33
TPSA129.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.28
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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
CID 59752348
CID 59752348
3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid
CID 72545378
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
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
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-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
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
N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
CID 59752385
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 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) is 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)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(S(C)(=O)=O)CC2)CC1.Cl.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is GZLWGMCDOVJWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6S2.ClH/c1-20-7-9-21(10-8-20)33(40)38(23-13-15-36(16-14-23)46(2,43)44)28-18-30(45-31(28)34(41)42)22-11-12-24-25(17-22)29(39)19-37-27-6-4-3-5-26(27)35-32(24)37;/h3-6,11-12,17-18,20-21,23H,7-10,13-16,19H2,1-2H3,(H,41,42);1H.
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride?
3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 697.28 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 72547343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).