13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C35H45N3O2 — CID 58826674

IUPAC13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCN(C2CCCC2)CC1)c1ccccc1-3
InChIInChI=1S/C35H45N3O2/c39-35(40)27-14-15-29-32(24-27)38-23-22-37(21-18-25-16-19-36(20-17-25)28-10-4-5-11-28)31-13-7-6-12-30(31)34(38)33(29)26-8-2-1-3-9-26/h6-7,12-15,24-26,28H,1-5,8-11,16-23H2,(H,39,40)
InChIKeyCUVGMBSTSXUMBU-UHFFFAOYSA-N
MW539.76 g/mol
LogP7.92
Rot. Bonds6

About 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 58826674) has the molecular formula C35H45N3O2 and a molecular weight of 539.76 g/mol. Its IUPAC name is 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID58826674
Molecular FormulaC35H45N3O2
Molecular Weight539.76 g/mol
Exact Mass539.35
IUPAC Name13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCN(C2CCCC2)CC1)c1ccccc1-3
InChIInChI=1S/C35H45N3O2/c39-35(40)27-14-15-29-32(24-27)38-23-22-37(21-18-25-16-19-36(20-17-25)28-10-4-5-11-28)31-13-7-6-12-30(31)34(38)33(29)26-8-2-1-3-9-26/h6-7,12-15,24-26,28H,1-5,8-11,16-23H2,(H,39,40)
InChIKeyCUVGMBSTSXUMBU-UHFFFAOYSA-N
XLogP7.92
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805557
5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89054567
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
1-[13-cyclohexyl-5-[2-(1-ethylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-10-yl]ethanone
CID 143093716
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 154546921
13-cyclohexyl-5-[2-[ethenyl(2-methoxyethyl)amino]ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 143093493
13-cyclohexyl-5-[2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805726
13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride
CID 159584879
5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 16722841
13-cyclohexyl-5-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 70876663
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 143093828

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 58826674) is 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCN(C2CCCC2)CC1)c1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is CUVGMBSTSXUMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2/c39-35(40)27-14-15-29-32(24-27)38-23-22-37(21-18-25-16-19-36(20-17-25)28-10-4-5-11-28)31-13-7-6-12-30(31)34(38)33(29)26-8-2-1-3-9-26/h6-7,12-15,24-26,28H,1-5,8-11,16-23H2,(H,39,40).
What are the key properties of 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 539.76 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 58826674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).