3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid

C34H34N2O5S — CID 72545378

IUPAC3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CCCO2)c2cc(-c3ccc4c(c3)C(=O)Cn3c-4cc4ccccc43)sc2C(=O)O)CC1
InChIInChI=1S/C34H34N2O5S/c1-20-8-10-21(11-9-20)33(38)36(18-24-6-4-14-41-24)29-17-31(42-32(29)34(39)40)23-12-13-25-26(15-23)30(37)19-35-27-7-3-2-5-22(27)16-28(25)35/h2-3,5,7,12-13,15-17,20-21,24H,4,6,8-11,14,18-19H2,1H3,(H,39,40)
InChIKeyQMFHUBYXSCAUJQ-UHFFFAOYSA-N
MW582.72 g/mol
LogP7.27
Rot. Bonds6

About 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid (PubChem CID 72545378) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid
PubChem CID72545378
Molecular FormulaC34H34N2O5S
Molecular Weight582.72 g/mol
Exact Mass582.22
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CCCO2)c2cc(-c3ccc4c(c3)C(=O)Cn3c-4cc4ccccc43)sc2C(=O)O)CC1
InChIInChI=1S/C34H34N2O5S/c1-20-8-10-21(11-9-20)33(38)36(18-24-6-4-14-41-24)29-17-31(42-32(29)34(39)40)23-12-13-25-26(15-23)30(37)19-35-27-7-3-2-5-22(27)16-28(25)35/h2-3,5,7,12-13,15-17,20-21,24H,4,6,8-11,14,18-19H2,1H3,(H,39,40)
InChIKeyQMFHUBYXSCAUJQ-UHFFFAOYSA-N
XLogP7.27
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride
CID 10480756
3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 22496326
CID 58664441
CID 58664441
3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
CID 66652412
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-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
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)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
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CID 56502900
3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
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CID 59752348

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid (CID 72545378) is 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC2CCCO2)c2cc(-c3ccc4c(c3)C(=O)Cn3c-4cc4ccccc43)sc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid?
The InChIKey is QMFHUBYXSCAUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5S/c1-20-8-10-21(11-9-20)33(38)36(18-24-6-4-14-41-24)29-17-31(42-32(29)34(39)40)23-12-13-25-26(15-23)30(37)19-35-27-7-3-2-5-22(27)16-28(25)35/h2-3,5,7,12-13,15-17,20-21,24H,4,6,8-11,14,18-19H2,1H3,(H,39,40).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid has a molecular weight of 582.72 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(oxolan-2-ylmethyl)amino]-5-(5-oxo-6H-indolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 72545378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).