methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate

C16H16N2O2 — CID 10492115

IUPACmethyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate
SMILESCOC(=O)C1=NNC2c3ccccc3C3=C(CCC3)C12
InChIInChI=1S/C16H16N2O2/c1-20-16(19)15-13-11-8-4-7-9(11)10-5-2-3-6-12(10)14(13)17-18-15/h2-3,5-6,13-14,17H,4,7-8H2,1H3
InChIKeyCEPWKNAXBGMRIS-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.43
Rot. Bonds1

About methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate

methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate (PubChem CID 10492115) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate
PubChem CID10492115
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namemethyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate
SMILESCOC(=O)C1=NNC2c3ccccc3C3=C(CCC3)C12
InChIInChI=1S/C16H16N2O2/c1-20-16(19)15-13-11-8-4-7-9(11)10-5-2-3-6-12(10)14(13)17-18-15/h2-3,5-6,13-14,17H,4,7-8H2,1H3
InChIKeyCEPWKNAXBGMRIS-UHFFFAOYSA-N
XLogP2.43
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,5S,10S,14R,15R,17S,18R,23R)-1,2,8,8,15,22,22-heptamethyl-18-phenyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,20-diene-5-carboxylate
CID 76321335
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 162419202
methyl 5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272629
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909
Dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 13017116
methyl 4-methylidene-5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 134811626
Pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate
CID 162419321
Ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate
CID 162419452
ethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 259409
methyl 5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272634
methyl 4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 11834979
methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 59664794

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate?
The IUPAC name of methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate (CID 10492115) is methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate.
What is the SMILES notation for methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate?
The canonical SMILES for methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate is COC(=O)C1=NNC2c3ccccc3C3=C(CCC3)C12.
What is the InChIKey of methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate?
The InChIKey is CEPWKNAXBGMRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-16(19)15-13-11-8-4-7-9(11)10-5-2-3-6-12(10)14(13)17-18-15/h2-3,5-6,13-14,17H,4,7-8H2,1H3.
What are the key properties of methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate?
methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate is sourced from PubChem (CID 10492115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).