4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol

C17H16N4O — CID 46224938

IUPAC4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol
SMILESOCCCCc1nc2ccccc2c2[nH]cnc3ncc1c32
InChIInChI=1S/C17H16N4O/c22-8-4-3-7-14-12-9-18-17-15(12)16(19-10-20-17)11-5-1-2-6-13(11)21-14/h1-2,5-6,9-10,22H,3-4,7-8H2,(H,18,19,20)
InChIKeySEQCRYAAIRFBEP-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.97
Rot. Bonds4

About 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol

4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol (PubChem CID 46224938) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol.

Molecular Properties

Compound Name4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol
PubChem CID46224938
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol
SMILESOCCCCc1nc2ccccc2c2[nH]cnc3ncc1c32
InChIInChI=1S/C17H16N4O/c22-8-4-3-7-14-12-9-18-17-15(12)16(19-10-20-17)11-5-1-2-6-13(11)21-14/h1-2,5-6,9-10,22H,3-4,7-8H2,(H,18,19,20)
InChIKeySEQCRYAAIRFBEP-UHFFFAOYSA-N
XLogP2.97
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol?
The IUPAC name of 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol (CID 46224938) is 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol.
What is the SMILES notation for 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol?
The canonical SMILES for 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol is OCCCCc1nc2ccccc2c2[nH]cnc3ncc1c32.
What is the InChIKey of 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol?
The InChIKey is SEQCRYAAIRFBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c22-8-4-3-7-14-12-9-18-17-15(12)16(19-10-20-17)11-5-1-2-6-13(11)21-14/h1-2,5-6,9-10,22H,3-4,7-8H2,(H,18,19,20).
What are the key properties of 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol?
4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol has a molecular weight of 292.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)butan-1-ol is sourced from PubChem (CID 46224938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).