methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate

C22H32N2O2 — CID 71039303

IUPACmethyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate
SMILESCOC(=O)C1CCC2C3CCC4n5ccnc5CCC4(C)C3CCC12C
InChIInChI=1S/C22H32N2O2/c1-21-10-8-16-14(15(21)5-6-17(21)20(25)26-3)4-7-18-22(16,2)11-9-19-23-12-13-24(18)19/h12-18H,4-11H2,1-3H3
InChIKeyWQDGMOIQDJHFIQ-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.40
Rot. Bonds1

About methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate

methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate (PubChem CID 71039303) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate.

Molecular Properties

Compound Namemethyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate
PubChem CID71039303
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Namemethyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate
SMILESCOC(=O)C1CCC2C3CCC4n5ccnc5CCC4(C)C3CCC12C
InChIInChI=1S/C22H32N2O2/c1-21-10-8-16-14(15(21)5-6-17(21)20(25)26-3)4-7-18-22(16,2)11-9-19-23-12-13-24(18)19/h12-18H,4-11H2,1-3H3
InChIKeyWQDGMOIQDJHFIQ-UHFFFAOYSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate with MolForge

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Related Compounds

2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride
CID 159998277
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
methyl (1R,3aR,3bR,5aS,9aS,9bR,11aR)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 164662553
methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 58752667
methyl (5R,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028363
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 54379102
methyl (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
CID 172843637
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070
(3,4,5-trimethoxyphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 22849857
methyl (3S,5S,10S,13S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 91749355
methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67601560

Frequently Asked Questions

What is the IUPAC name of methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate?
The IUPAC name of methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate (CID 71039303) is methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate.
What is the SMILES notation for methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate?
The canonical SMILES for methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate is COC(=O)C1CCC2C3CCC4n5ccnc5CCC4(C)C3CCC12C.
What is the InChIKey of methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate?
The InChIKey is WQDGMOIQDJHFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-21-10-8-16-14(15(21)5-6-17(21)20(25)26-3)4-7-18-22(16,2)11-9-19-23-12-13-24(18)19/h12-18H,4-11H2,1-3H3.
What are the key properties of methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate?
methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate is sourced from PubChem (CID 71039303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).