13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C69H80N6O8 — CID 159942767

IUPAC13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1.O=C(O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1
InChIInChI=1S/C35H41N3O4.C34H39N3O4/c1-42-35(41)25-13-14-29-30(21-25)38-22-26(34(40)36-18-15-27(16-19-36)37-17-7-12-31(37)39)20-24-10-5-6-11-28(24)33(38)32(29)23-8-3-2-4-9-23;38-30-11-6-16-36(30)26-14-17-35(18-15-26)33(39)25-19-23-9-4-5-10-27(23)32-31(22-7-2-1-3-8-22)28-13-12-24(34(40)41)20-29(28)37(32)21-25/h5-6,10-11,13-14,20-21,23,27,32-33H,2-4,7-9,12,15-19,22H2,1H3;4-5,9-10,12-13,19-20,22,26,31-32H,1-3,6-8,11,14-18,21H2,(H,40,41)
InChIKeyOBCBJVCVDXXCQH-UHFFFAOYSA-N
MW1121.43 g/mol
LogP11.33
Rot. Bonds8

About 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 159942767) has the molecular formula C69H80N6O8 and a molecular weight of 1121.43 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Name13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID159942767
Molecular FormulaC69H80N6O8
Molecular Weight1121.43 g/mol
Exact Mass1120.60
IUPAC Name13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1.O=C(O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1
InChIInChI=1S/C35H41N3O4.C34H39N3O4/c1-42-35(41)25-13-14-29-30(21-25)38-22-26(34(40)36-18-15-27(16-19-36)37-17-7-12-31(37)39)20-24-10-5-6-11-28(24)33(38)32(29)23-8-3-2-4-9-23;38-30-11-6-16-36(30)26-14-17-35(18-15-26)33(39)25-19-23-9-4-5-10-27(23)32-31(22-7-2-1-3-8-22)28-13-12-24(34(40)41)20-29(28)37(32)21-25/h5-6,10-11,13-14,20-21,23,27,32-33H,2-4,7-9,12,15-19,22H2,1H3;4-5,9-10,12-13,19-20,22,26,31-32H,1-3,6-8,11,14-18,21H2,(H,40,41)
InChIKeyOBCBJVCVDXXCQH-UHFFFAOYSA-N
XLogP11.33
TPSA151.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.43
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 159942767) is 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1.O=C(O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1.
What is the InChIKey of 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is OBCBJVCVDXXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4.C34H39N3O4/c1-42-35(41)25-13-14-29-30(21-25)38-22-26(34(40)36-18-15-27(16-19-36)37-17-7-12-31(37)39)20-24-10-5-6-11-28(24)33(38)32(29)23-8-3-2-4-9-23;38-30-11-6-16-36(30)26-14-17-35(18-15-26)33(39)25-19-23-9-4-5-10-27(23)32-31(22-7-2-1-3-8-22)28-13-12-24(34(40)41)20-29(28)37(32)21-25/h5-6,10-11,13-14,20-21,23,27,32-33H,2-4,7-9,12,15-19,22H2,1H3;4-5,9-10,12-13,19-20,22,26,31-32H,1-3,6-8,11,14-18,21H2,(H,40,41).
What are the key properties of 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 1121.43 g/mol, XLogP of 11.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 159942767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).