methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate

C22H22N2O2 — CID 10066210

IUPACmethyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)N2CCc3c(n(C)c4ccccc34)[C@H]12
InChIInChI=1S/C22H22N2O2/c1-23-17-11-7-6-10-15(17)16-12-13-24-19(14-8-4-3-5-9-14)18(22(25)26-2)21(24)20(16)23/h3-11,18-19,21H,12-13H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyALEDNEQCDMSAAI-SBHAEUEKSA-N
MW346.43 g/mol
LogP3.62
Rot. Bonds2

About methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate

methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate (PubChem CID 10066210) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
PubChem CID10066210
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Namemethyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)N2CCc3c(n(C)c4ccccc34)[C@H]12
InChIInChI=1S/C22H22N2O2/c1-23-17-11-7-6-10-15(17)16-12-13-24-19(14-8-4-3-5-9-14)18(22(25)26-2)21(24)20(16)23/h3-11,18-19,21H,12-13H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyALEDNEQCDMSAAI-SBHAEUEKSA-N
XLogP3.62
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate with MolForge

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Related Compounds

methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10040228
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
CID 5383331
methyl 9-methyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 84613051
benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 10597245
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446558
1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 23391962
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate
CID 102113470
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
16-methyl-5-propan-2-yl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene
CID 24864740
(4R,4aS,11bS)-11-methyl-4-phenyl-2,4,4a,5,6,11b-hexahydro-1H-pyrano[4,3-a]carbazole
CID 102190403

Frequently Asked Questions

What is the IUPAC name of methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate?
The IUPAC name of methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate (CID 10066210) is methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate.
What is the SMILES notation for methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate?
The canonical SMILES for methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)N2CCc3c(n(C)c4ccccc34)[C@H]12.
What is the InChIKey of methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate?
The InChIKey is ALEDNEQCDMSAAI-SBHAEUEKSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-23-17-11-7-6-10-15(17)16-12-13-24-19(14-8-4-3-5-9-14)18(22(25)26-2)21(24)20(16)23/h3-11,18-19,21H,12-13H2,1-2H3/t18-,19-,21+/m1/s1.
What are the key properties of methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate?
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate is sourced from PubChem (CID 10066210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).