12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate

C47H48N2O4 — CID 157061369

IUPAC12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCc1ccccc1-3
InChIInChI=1S/C24H25NO2.C23H23NO2/c1-27-24(26)18-11-12-20-21(15-18)25-14-13-16-7-5-6-10-19(16)23(25)22(20)17-8-3-2-4-9-17;25-23(26)17-10-11-19-20(14-17)24-13-12-15-6-4-5-9-18(15)22(24)21(19)16-7-2-1-3-8-16/h5-7,10-12,15,17H,2-4,8-9,13-14H2,1H3;4-6,9-11,14,16H,1-3,7-8,12-13H2,(H,25,26)
InChIKeyABJHNSYVLIJRAN-UHFFFAOYSA-N
MW704.91 g/mol
LogP11.31
Rot. Bonds4

About 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate

12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate (PubChem CID 157061369) has the molecular formula C47H48N2O4 and a molecular weight of 704.91 g/mol. Its IUPAC name is 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate.

Molecular Properties

Compound Name12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
PubChem CID157061369
Molecular FormulaC47H48N2O4
Molecular Weight704.91 g/mol
Exact Mass704.36
IUPAC Name12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCc1ccccc1-3
InChIInChI=1S/C24H25NO2.C23H23NO2/c1-27-24(26)18-11-12-20-21(15-18)25-14-13-16-7-5-6-10-19(16)23(25)22(20)17-8-3-2-4-9-17;25-23(26)17-10-11-19-20(14-17)24-13-12-15-6-4-5-9-18(15)22(24)21(19)16-7-2-1-3-8-16/h5-7,10-12,15,17H,2-4,8-9,13-14H2,1H3;4-6,9-11,14,16H,1-3,7-8,12-13H2,(H,25,26)
InChIKeyABJHNSYVLIJRAN-UHFFFAOYSA-N
XLogP11.31
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate with MolForge

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Related Compounds

methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 86640311
methyl 13-cyclohexyl-6-nitroso-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 90977041
methyl 19-cyclohexyl-9-oxo-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699073
methyl 19-cyclohexyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699880
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate
CID 58765183
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-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride
CID 159584879
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate?
The IUPAC name of 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate (CID 157061369) is 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate.
What is the SMILES notation for 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate?
The canonical SMILES for 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCc1ccccc1-3.
What is the InChIKey of 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate?
The InChIKey is ABJHNSYVLIJRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2.C23H23NO2/c1-27-24(26)18-11-12-20-21(15-18)25-14-13-16-7-5-6-10-19(16)23(25)22(20)17-8-3-2-4-9-17;25-23(26)17-10-11-19-20(14-17)24-13-12-15-6-4-5-9-18(15)22(24)21(19)16-7-2-1-3-8-16/h5-7,10-12,15,17H,2-4,8-9,13-14H2,1H3;4-6,9-11,14,16H,1-3,7-8,12-13H2,(H,25,26).
What are the key properties of 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate?
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate has a molecular weight of 704.91 g/mol, XLogP of 11.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate is sourced from PubChem (CID 157061369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).