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

C30H38N4O2 — CID 154546921

IUPAC5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESNC1CCN(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc32)CC1
InChIInChI=1S/C30H38N4O2/c31-23-12-14-32(15-13-23)16-17-33-18-19-34-27-20-22(30(35)36)10-11-24(27)28(21-6-2-1-3-7-21)29(34)25-8-4-5-9-26(25)33/h4-5,8-11,20-21,23H,1-3,6-7,12-19,31H2,(H,35,36)
InChIKeyTVFMRWQMIRWJQS-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.30
Rot. Bonds5

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

5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 154546921) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID154546921
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESNC1CCN(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc32)CC1
InChIInChI=1S/C30H38N4O2/c31-23-12-14-32(15-13-23)16-17-33-18-19-34-27-20-22(30(35)36)10-11-24(27)28(21-6-2-1-3-7-21)29(34)25-8-4-5-9-26(25)33/h4-5,8-11,20-21,23H,1-3,6-7,12-19,31H2,(H,35,36)
InChIKeyTVFMRWQMIRWJQS-UHFFFAOYSA-N
XLogP5.30
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
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-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
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-[ethenyl(2-methoxyethyl)amino]ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 143093493
13-cyclohexyl-3-methyl-5-[2-(4-methyl-5-oxo-1,4-diazepan-1-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805732
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
5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 16722841
3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 25266358
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-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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 154546921) is 5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is NC1CCN(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc32)CC1.
What is the InChIKey of 5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is TVFMRWQMIRWJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c31-23-12-14-32(15-13-23)16-17-33-18-19-34-27-20-22(30(35)36)10-11-24(27)28(21-6-2-1-3-7-21)29(34)25-8-4-5-9-26(25)33/h4-5,8-11,20-21,23H,1-3,6-7,12-19,31H2,(H,35,36).
What are the key properties of 5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 486.66 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 154546921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).