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

C32H40N4O3 — CID 66805732

IUPAC13-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
SMILESCc1ccc2c(c1)N(CCN1CCC(=O)N(C)CC1)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H40N4O3/c1-22-8-10-26-27(20-22)35(17-16-34-13-12-29(37)33(2)14-15-34)18-19-36-28-21-24(32(38)39)9-11-25(28)30(31(26)36)23-6-4-3-5-7-23/h8-11,20-21,23H,3-7,12-19H2,1-2H3,(H,38,39)
InChIKeyPBAACRALOCZPCB-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.35
Rot. Bonds5

About 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

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 (PubChem CID 66805732) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID66805732
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name13-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
SMILESCc1ccc2c(c1)N(CCN1CCC(=O)N(C)CC1)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H40N4O3/c1-22-8-10-26-27(20-22)35(17-16-34-13-12-29(37)33(2)14-15-34)18-19-36-28-21-24(32(38)39)9-11-25(28)30(31(26)36)23-6-4-3-5-7-23/h8-11,20-21,23H,3-7,12-19H2,1-2H3,(H,38,39)
InChIKeyPBAACRALOCZPCB-UHFFFAOYSA-N
XLogP5.35
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 154546921
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-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine
CID 58826697
5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805557
17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
CID 11635900
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
13-cyclohexyl-5-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 58826674
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-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89054567
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
1-[13-cyclohexyl-5-[2-(1-ethylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-10-yl]ethanone
CID 143093716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)N(CCN1CCC(=O)N(C)CC1)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is PBAACRALOCZPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-22-8-10-26-27(20-22)35(17-16-34-13-12-29(37)33(2)14-15-34)18-19-36-28-21-24(32(38)39)9-11-25(28)30(31(26)36)23-6-4-3-5-7-23/h8-11,20-21,23H,3-7,12-19H2,1-2H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 528.70 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66805732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).