tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine

C73H98N6O8 — CID 123668182

IUPACtert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine
SMILESCCCC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1-3.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3.O=C=O.O=C=O
InChIInChI=1S/C35H47N3O2.C23H26N2.C13H25NO2.2CO2/c1-25-14-15-28-31(24-25)38-23-22-36(19-16-26-17-20-37(21-18-26)34(39)40-35(2,3)4)30-13-9-8-12-29(30)33(38)32(28)27-10-6-5-7-11-27;1-16-11-12-19-21(15-16)25-14-13-24-20-10-6-5-9-18(20)23(25)22(19)17-7-3-2-4-8-17;1-5-6-11-7-9-14(10-8-11)12(15)16-13(2,3)4;2*2-1-3/h8-9,12-15,24,26-27H,5-7,10-11,16-23H2,1-4H3;5-6,9-12,15,17,24H,2-4,7-8,13-14H2,1H3;11H,5-10H2,1-4H3;;
InChIKeyQJRHQYUMQBGTDS-UHFFFAOYSA-N
MW1187.62 g/mol
LogP16.88
Rot. Bonds7

About tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine

tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine (PubChem CID 123668182) has the molecular formula C73H98N6O8 and a molecular weight of 1187.62 g/mol. Its IUPAC name is tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine.

Molecular Properties

Compound Nametert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine
PubChem CID123668182
Molecular FormulaC73H98N6O8
Molecular Weight1187.62 g/mol
Exact Mass1186.74
IUPAC Nametert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine
SMILESCCCC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1-3.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3.O=C=O.O=C=O
InChIInChI=1S/C35H47N3O2.C23H26N2.C13H25NO2.2CO2/c1-25-14-15-28-31(24-25)38-23-22-36(19-16-26-17-20-37(21-18-26)34(39)40-35(2,3)4)30-13-9-8-12-29(30)33(38)32(28)27-10-6-5-7-11-27;1-16-11-12-19-21(15-16)25-14-13-24-20-10-6-5-9-18(20)23(25)22(19)17-7-3-2-4-8-17;1-5-6-11-7-9-14(10-8-11)12(15)16-13(2,3)4;2*2-1-3/h8-9,12-15,24,26-27H,5-7,10-11,16-23H2,1-4H3;5-6,9-12,15,17,24H,2-4,7-8,13-14H2,1H3;11H,5-10H2,1-4H3;;
InChIKeyQJRHQYUMQBGTDS-UHFFFAOYSA-N
XLogP16.88
TPSA152.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.62
LogP ≤ 516.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine?
The IUPAC name of tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine (CID 123668182) is tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine.
What is the SMILES notation for tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine?
The canonical SMILES for tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine is CCCC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1-3.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3.O=C=O.O=C=O.
What is the InChIKey of tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine?
The InChIKey is QJRHQYUMQBGTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O2.C23H26N2.C13H25NO2.2CO2/c1-25-14-15-28-31(24-25)38-23-22-36(19-16-26-17-20-37(21-18-26)34(39)40-35(2,3)4)30-13-9-8-12-29(30)33(38)32(28)27-10-6-5-7-11-27;1-16-11-12-19-21(15-16)25-14-13-24-20-10-6-5-9-18(20)23(25)22(19)17-7-3-2-4-8-17;1-5-6-11-7-9-14(10-8-11)12(15)16-13(2,3)4;2*2-1-3/h8-9,12-15,24,26-27H,5-7,10-11,16-23H2,1-4H3;5-6,9-12,15,17,24H,2-4,7-8,13-14H2,1H3;11H,5-10H2,1-4H3;;.
What are the key properties of tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine?
tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine has a molecular weight of 1187.62 g/mol, XLogP of 16.88, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;bis(carbon dioxide);13-cyclohexyl-10-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine is sourced from PubChem (CID 123668182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).