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

C32H39N3O3 — CID 66805557

IUPAC5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCC(=O)N1CCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc32)CC1
InChIInChI=1S/C32H39N3O3/c1-22(36)33-16-13-23(14-17-33)15-18-34-19-20-35-29-21-25(32(37)38)11-12-26(29)30(24-7-3-2-4-8-24)31(35)27-9-5-6-10-28(27)34/h5-6,9-12,21,23-24H,2-4,7-8,13-20H2,1H3,(H,37,38)
InChIKeyUPNKWGLGUUTGRO-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.52
Rot. Bonds5

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

5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 66805557) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID66805557
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCC(=O)N1CCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc32)CC1
InChIInChI=1S/C32H39N3O3/c1-22(36)33-16-13-23(14-17-33)15-18-34-19-20-35-29-21-25(32(37)38)11-12-26(29)30(24-7-3-2-4-8-24)31(35)27-9-5-6-10-28(27)34/h5-6,9-12,21,23-24H,2-4,7-8,13-20H2,1H3,(H,37,38)
InChIKeyUPNKWGLGUUTGRO-UHFFFAOYSA-N
XLogP6.52
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 58826674
5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89054567
1-[13-cyclohexyl-5-[2-(1-ethylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-10-yl]ethanone
CID 143093716
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
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
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-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
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-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
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
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 66805557) is 5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is CC(=O)N1CCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc32)CC1.
What is the InChIKey of 5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is UPNKWGLGUUTGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-22(36)33-16-13-23(14-17-33)15-18-34-19-20-35-29-21-25(32(37)38)11-12-26(29)30(24-7-3-2-4-8-24)31(35)27-9-5-6-10-28(27)34/h5-6,9-12,21,23-24H,2-4,7-8,13-20H2,1H3,(H,37,38).
What are the key properties of 5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 513.68 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 66805557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).