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

C30H37N3O2 — CID 11994889

IUPAC13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1ccccc1-3
InChIInChI=1S/C30H37N3O2/c34-30(35)23-13-14-24-27(21-23)33-20-19-32(18-17-31-15-7-2-8-16-31)26-12-6-5-11-25(26)29(33)28(24)22-9-3-1-4-10-22/h5-6,11-14,21-22H,1-4,7-10,15-20H2,(H,34,35)
InChIKeyAOUMLXRTCIDAMT-UHFFFAOYSA-N
MW471.65 g/mol
LogP6.36
Rot. Bonds5

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

13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 11994889) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID11994889
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1ccccc1-3
InChIInChI=1S/C30H37N3O2/c34-30(35)23-13-14-24-27(21-23)33-20-19-32(18-17-31-15-7-2-8-16-31)26-12-6-5-11-25(26)29(33)28(24)22-9-3-1-4-10-22/h5-6,11-14,21-22H,1-4,7-10,15-20H2,(H,34,35)
InChIKeyAOUMLXRTCIDAMT-UHFFFAOYSA-N
XLogP6.36
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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
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-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
19-cyclohexyl-8-(2-pyrrolidin-1-ylethylamino)-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 135016315
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

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 11994889) is 13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is AOUMLXRTCIDAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c34-30(35)23-13-14-24-27(21-23)33-20-19-32(18-17-31-15-7-2-8-16-31)26-12-6-5-11-25(26)29(33)28(24)22-9-3-1-4-10-22/h5-6,11-14,21-22H,1-4,7-10,15-20H2,(H,34,35).
What are the key properties of 13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 471.65 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 11994889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).