13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate

C57H64N6O8 — CID 160724170

IUPAC13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)N1CCOCC1)c1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)N1CCOCC1)c1ccccc1-3
InChIInChI=1S/C29H33N3O4.C28H31N3O4/c1-35-28(33)21-11-12-22-25(19-21)31-13-14-32(29(34)30-15-17-36-18-16-30)24-10-6-5-9-23(24)27(31)26(22)20-7-3-2-4-8-20;32-27(33)20-10-11-21-24(18-20)30-12-13-31(28(34)29-14-16-35-17-15-29)23-9-5-4-8-22(23)26(30)25(21)19-6-2-1-3-7-19/h5-6,9-12,19-20H,2-4,7-8,13-18H2,1H3;4-5,8-11,18-19H,1-3,6-7,12-17H2,(H,32,33)
InChIKeyRTMHXZKSCNZVNZ-UHFFFAOYSA-N
MW961.17 g/mol
LogP10.74
Rot. Bonds4

About 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate

13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate (PubChem CID 160724170) has the molecular formula C57H64N6O8 and a molecular weight of 961.17 g/mol. Its IUPAC name is 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate.

Molecular Properties

Compound Name13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate
PubChem CID160724170
Molecular FormulaC57H64N6O8
Molecular Weight961.17 g/mol
Exact Mass960.48
IUPAC Name13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)N1CCOCC1)c1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)N1CCOCC1)c1ccccc1-3
InChIInChI=1S/C29H33N3O4.C28H31N3O4/c1-35-28(33)21-11-12-22-25(19-21)31-13-14-32(29(34)30-15-17-36-18-16-30)24-10-6-5-9-23(24)27(31)26(22)20-7-3-2-4-8-20;32-27(33)20-10-11-21-24(18-20)30-12-13-31(28(34)29-14-16-35-17-15-29)23-9-5-4-8-22(23)26(30)25(21)19-6-2-1-3-7-19/h5-6,9-12,19-20H,2-4,7-8,13-18H2,1H3;4-5,8-11,18-19H,1-3,6-7,12-17H2,(H,32,33)
InChIKeyRTMHXZKSCNZVNZ-UHFFFAOYSA-N
XLogP10.74
TPSA139.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.17
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate with MolForge

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Related Compounds

13-cyclohexyl-6-(morpholine-4-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11496524
3-Cyclohexyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-2-[2-(3-trifluoromethyl-phenyl)-quinolin-6-yl]-1H-indole-6-carboxylic acid
CID 11549138
3-Cyclohexyl-2-[2-(2-fluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 11577914
3-Cyclohexyl-2-[2-(4-fluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 11692822
13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 24769652
3-Cyclohexyl-2-[2-(2,6-difluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710235
3-Cyclohexyl-2-[2-(3,4-difluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710261
3-Cyclohexyl-2-[2-(3-fluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710264
3-Cyclohexyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-2-[2-(4-trifluoromethyl-phenyl)-quinolin-6-yl]-1H-indole-6-carboxylic acid
CID 58710273
13-Cyclohexyl-5-[2-[3-(1-fluoropropan-2-yloxy)piperidin-1-yl]ethyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 68092675
13-Cyclohexyl-3-fluoro-5-(2-morpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 68261754
13-Cyclohexyl-3-fluoro-5-(2-morpholin-4-yl-2-oxoethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 68261756

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate?
The IUPAC name of 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate (CID 160724170) is 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate.
What is the SMILES notation for 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate?
The canonical SMILES for 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)N1CCOCC1)c1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)N1CCOCC1)c1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate?
The InChIKey is RTMHXZKSCNZVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.C28H31N3O4/c1-35-28(33)21-11-12-22-25(19-21)31-13-14-32(29(34)30-15-17-36-18-16-30)24-10-6-5-9-23(24)27(31)26(22)20-7-3-2-4-8-20;32-27(33)20-10-11-21-24(18-20)30-12-13-31(28(34)29-14-16-35-17-15-29)23-9-5-4-8-22(23)26(30)25(21)19-6-2-1-3-7-19/h5-6,9-12,19-20H,2-4,7-8,13-18H2,1H3;4-5,8-11,18-19H,1-3,6-7,12-17H2,(H,32,33).
What are the key properties of 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate?
13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate has a molecular weight of 961.17 g/mol, XLogP of 10.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(morpholine-4-carbonyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate is sourced from PubChem (CID 160724170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).