13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C69H78N6O6 — CID 91588209

IUPAC13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2CCCC2)CC1)Cc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ccccc2)CC1)Cc1ccccc1-3
InChIInChI=1S/C35H37N3O3.C34H41N3O3/c39-34(37-19-17-36(18-20-37)28-12-5-2-6-13-28)27-21-25-11-7-8-14-29(25)33-32(24-9-3-1-4-10-24)30-16-15-26(35(40)41)22-31(30)38(33)23-27;38-33(36-18-14-27(15-19-36)35-16-6-7-17-35)26-20-24-10-4-5-11-28(24)32-31(23-8-2-1-3-9-23)29-13-12-25(34(39)40)21-30(29)37(32)22-26/h2,5-8,11-16,22,24,27H,1,3-4,9-10,17-21,23H2,(H,40,41);4-5,10-13,21,23,26-27H,1-3,6-9,14-20,22H2,(H,39,40)
InChIKeyMLVDGUGDDXHJNH-UHFFFAOYSA-N
MW1087.42 g/mol
LogP12.89
Rot. Bonds8

About 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 91588209) has the molecular formula C69H78N6O6 and a molecular weight of 1087.42 g/mol. Its IUPAC name is 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID91588209
Molecular FormulaC69H78N6O6
Molecular Weight1087.42 g/mol
Exact Mass1086.60
IUPAC Name13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2CCCC2)CC1)Cc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ccccc2)CC1)Cc1ccccc1-3
InChIInChI=1S/C35H37N3O3.C34H41N3O3/c39-34(37-19-17-36(18-20-37)28-12-5-2-6-13-28)27-21-25-11-7-8-14-29(25)33-32(24-9-3-1-4-10-24)30-16-15-26(35(40)41)22-31(30)38(33)23-27;38-33(36-18-14-27(15-19-36)35-16-6-7-17-35)26-20-24-10-4-5-11-28(24)32-31(23-8-2-1-3-9-23)29-13-12-25(34(39)40)21-30(29)37(32)22-26/h2,5-8,11-16,22,24,27H,1,3-4,9-10,17-21,23H2,(H,40,41);4-5,10-13,21,23,26-27H,1-3,6-9,14-20,22H2,(H,39,40)
InChIKeyMLVDGUGDDXHJNH-UHFFFAOYSA-N
XLogP12.89
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.42
LogP ≤ 512.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid with MolForge

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Related Compounds

5-Acetyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11235044
15-cyclohexyl-6-[2-(dimethylamino)ethyl]-7-oxo-6,7,8,9-tetrahydro-5H-indolo[2,1-a][2,6]benzodiazonine-12-carboxylic acid
CID 11540112
13-Cyclohexyl-5-phenethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994887
13-Cyclohexyl-5-(2-dimethylaminoethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994888
13-Cyclohexyl-5-[2-(1-piperidyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
13-Cyclohexyl-5-isopropyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11995125
5-Benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11995126
13-Cyclohexyl-5-[2-(dimethylamino)-2-oxo-ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11995224
13-cyclohexyl-5-(2-dimethylaminoethyl)-6-oxo-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 16072668
(3aS,14bS)-10-Cyclohexyl-1-methyl-1,2,3,3a,4,14b-hexahydroindolo[2,1-a]pyrrolo[3,2-d][2]benzazepine-7-carboxylic acid
CID 44571503
(3aS,14bR)-10-Cyclohexyl-1-methyl-1,2,3,3a,4,14b-hexahydroindolo[2,1-a]pyrrolo[3,2-d][2]benzazepine-7-carboxylic acid
CID 44571504
(3aS,14bR)-10-Cyclohexyl-1-[2-(dimethylamino)ethyl]-1,2,3,3a,4,14b-hexahydroindolo[2,1-a]pyrrolo[3,2-d][2]benzazepine-7-carboxylic acid
CID 44571548

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 91588209) is 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2CCCC2)CC1)Cc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ccccc2)CC1)Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is MLVDGUGDDXHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3.C34H41N3O3/c39-34(37-19-17-36(18-20-37)28-12-5-2-6-13-28)27-21-25-11-7-8-14-29(25)33-32(24-9-3-1-4-10-24)30-16-15-26(35(40)41)22-31(30)38(33)23-27;38-33(36-18-14-27(15-19-36)35-16-6-7-17-35)26-20-24-10-4-5-11-28(24)32-31(23-8-2-1-3-9-23)29-13-12-25(34(39)40)21-30(29)37(32)22-26/h2,5-8,11-16,22,24,27H,1,3-4,9-10,17-21,23H2,(H,40,41);4-5,10-13,21,23,26-27H,1-3,6-9,14-20,22H2,(H,39,40).
What are the key properties of 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 1087.42 g/mol, XLogP of 12.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 91588209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).