methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate

C20H18N4O2 — CID 162657114

IUPACmethyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate
SMILESCOC(=O)c1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3
InChIInChI=1S/C20H18N4O2/c1-26-20(25)13-6-7-15-16(10-13)23-19-18(22-15)21-11-17-14-5-3-2-4-12(14)8-9-24(17)19/h2-7,10,17H,8-9,11H2,1H3,(H,21,22)
InChIKeyRSKOGEZZWFZTEY-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.95
Rot. Bonds1

About methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate

methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate (PubChem CID 162657114) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate
PubChem CID162657114
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Namemethyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate
SMILESCOC(=O)c1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3
InChIInChI=1S/C20H18N4O2/c1-26-20(25)13-6-7-15-16(10-13)23-19-18(22-15)21-11-17-14-5-3-2-4-12(14)8-9-24(17)19/h2-7,10,17H,8-9,11H2,1H3,(H,21,22)
InChIKeyRSKOGEZZWFZTEY-UHFFFAOYSA-N
XLogP2.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate?
The IUPAC name of methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate (CID 162657114) is methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate.
What is the SMILES notation for methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate?
The canonical SMILES for methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate is COC(=O)c1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3.
What is the InChIKey of methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate?
The InChIKey is RSKOGEZZWFZTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-26-20(25)13-6-7-15-16(10-13)23-19-18(22-15)21-11-17-14-5-3-2-4-12(14)8-9-24(17)19/h2-7,10,17H,8-9,11H2,1H3,(H,21,22).
What are the key properties of methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate?
methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate is sourced from PubChem (CID 162657114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).