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

C28H29NO4 — CID 102125984

IUPACdimethyl (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
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)OC)CC1c1ccccc1-3
InChIInChI=1S/C28H29NO4/c1-32-26(30)18-12-13-21-23(14-18)29-16-28(27(31)33-2)15-22(28)19-10-6-7-11-20(19)25(29)24(21)17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9,15-16H2,1-2H3/t22?,28-/m0/s1
InChIKeyPCQBBMZCZUUFIJ-WNWQKLGWSA-N
MW443.54 g/mol
LogP5.80
Rot. Bonds3

About 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

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 (PubChem CID 102125984) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID102125984
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namedimethyl (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
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)OC)CC1c1ccccc1-3
InChIInChI=1S/C28H29NO4/c1-32-26(30)18-12-13-21-23(14-18)29-16-28(27(31)33-2)15-22(28)19-10-6-7-11-20(19)25(29)24(21)17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9,15-16H2,1-2H3/t22?,28-/m0/s1
InChIKeyPCQBBMZCZUUFIJ-WNWQKLGWSA-N
XLogP5.80
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate
CID 24739416
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
CID 24739578
methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
CID 143584699
methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
CID 25018830
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
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
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-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
CID 58244868
19-cyclohexyl-N-(dimethylsulfamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
CID 23658075
methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)OC)CC1c1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is PCQBBMZCZUUFIJ-WNWQKLGWSA-N. The full InChI is InChI=1S/C28H29NO4/c1-32-26(30)18-12-13-21-23(14-18)29-16-28(27(31)33-2)15-22(28)19-10-6-7-11-20(19)25(29)24(21)17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9,15-16H2,1-2H3/t22?,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.54 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102125984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).