methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate

C28H32N2O2 — CID 68706142

IUPACmethyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1CC(N)CC1c1ccccc1-3
InChIInChI=1S/C28H32N2O2/c1-32-28(31)18-11-12-23-25(14-18)30-16-19-13-20(29)15-24(19)21-9-5-6-10-22(21)27(30)26(23)17-7-3-2-4-8-17/h5-6,9-12,14,17,19-20,24H,2-4,7-8,13,15-16,29H2,1H3
InChIKeyFMCYACBVGNDSNQ-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.98
Rot. Bonds2

About methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate

methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate (PubChem CID 68706142) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate.

Molecular Properties

Compound Namemethyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate
PubChem CID68706142
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Namemethyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1CC(N)CC1c1ccccc1-3
InChIInChI=1S/C28H32N2O2/c1-32-28(31)18-11-12-23-25(14-18)30-16-19-13-20(29)15-24(19)21-9-5-6-10-22(21)27(30)26(23)17-7-3-2-4-8-17/h5-6,9-12,14,17,19-20,24H,2-4,7-8,13,15-16,29H2,1H3
InChIKeyFMCYACBVGNDSNQ-UHFFFAOYSA-N
XLogP5.98
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate with MolForge

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Related Compounds

methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
(8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 44571501
methyl (10R)-10-amino-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 50994751
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
dimethyl (10R)-19-cyclohexyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-10,15-dicarboxylate
CID 102125984
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 (10S)-19-cyclohexyl-10-hydroxy-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 66674899
methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 86640307
(8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid
CID 59142812
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
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

Frequently Asked Questions

What is the IUPAC name of methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate?
The IUPAC name of methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate (CID 68706142) is methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate.
What is the SMILES notation for methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate?
The canonical SMILES for methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1CC(N)CC1c1ccccc1-3.
What is the InChIKey of methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate?
The InChIKey is FMCYACBVGNDSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-32-28(31)18-11-12-23-25(14-18)30-16-19-13-20(29)15-24(19)21-9-5-6-10-22(21)27(30)26(23)17-7-3-2-4-8-17/h5-6,9-12,14,17,19-20,24H,2-4,7-8,13,15-16,29H2,1H3.
What are the key properties of methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate?
methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate is sourced from PubChem (CID 68706142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).