10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol

C17H10N4O — CID 135379706

IUPAC10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol
SMILESOc1ccc2c3cncnc3n3c4ccccc4nc3c2c1
InChIInChI=1S/C17H10N4O/c22-10-5-6-11-12(7-10)17-20-14-3-1-2-4-15(14)21(17)16-13(11)8-18-9-19-16/h1-9,22H
InChIKeyAUXNGMVKENAXHZ-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.29
Rot. Bonds

About 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol

10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol (PubChem CID 135379706) has the molecular formula C17H10N4O and a molecular weight of 286.29 g/mol. Its IUPAC name is 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol.

Molecular Properties

Compound Name10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol
PubChem CID135379706
Molecular FormulaC17H10N4O
Molecular Weight286.29 g/mol
Exact Mass286.09
IUPAC Name10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol
SMILESOc1ccc2c3cncnc3n3c4ccccc4nc3c2c1
InChIInChI=1S/C17H10N4O/c22-10-5-6-11-12(7-10)17-20-14-3-1-2-4-15(14)21(17)16-13(11)8-18-9-19-16/h1-9,22H
InChIKeyAUXNGMVKENAXHZ-UHFFFAOYSA-N
XLogP3.29
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol?
The IUPAC name of 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol (CID 135379706) is 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol.
What is the SMILES notation for 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol?
The canonical SMILES for 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol is Oc1ccc2c3cncnc3n3c4ccccc4nc3c2c1.
What is the InChIKey of 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol?
The InChIKey is AUXNGMVKENAXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O/c22-10-5-6-11-12(7-10)17-20-14-3-1-2-4-15(14)21(17)16-13(11)8-18-9-19-16/h1-9,22H.
What are the key properties of 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol?
10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol has a molecular weight of 286.29 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol is sourced from PubChem (CID 135379706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).