7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene

C25H24N2 — CID 155394640

IUPAC7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene
SMILESCc1cccc2c3cccc4c3n3c(cnc3c12)C12CCCCC41CCC2
InChIInChI=1S/C25H24N2/c1-16-7-4-8-17-18-9-5-10-19-22(18)27-20(15-26-23(27)21(16)17)25-12-3-2-11-24(19,25)13-6-14-25/h4-5,7-10,15H,2-3,6,11-14H2,1H3
InChIKeyXBCFVQGPYSHTSP-UHFFFAOYSA-N
MW352.48 g/mol
LogP6.20
Rot. Bonds

About 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene

7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene (PubChem CID 155394640) has the molecular formula C25H24N2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene.

Molecular Properties

Compound Name7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene
PubChem CID155394640
Molecular FormulaC25H24N2
Molecular Weight352.48 g/mol
Exact Mass352.19
IUPAC Name7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene
SMILESCc1cccc2c3cccc4c3n3c(cnc3c12)C12CCCCC41CCC2
InChIInChI=1S/C25H24N2/c1-16-7-4-8-17-18-9-5-10-19-22(18)27-20(15-26-23(27)21(16)17)25-12-3-2-11-24(19,25)13-6-14-25/h4-5,7-10,15H,2-3,6,11-14H2,1H3
InChIKeyXBCFVQGPYSHTSP-UHFFFAOYSA-N
XLogP6.20
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene?
The IUPAC name of 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene (CID 155394640) is 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene.
What is the SMILES notation for 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene?
The canonical SMILES for 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene is Cc1cccc2c3cccc4c3n3c(cnc3c12)C12CCCCC41CCC2.
What is the InChIKey of 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene?
The InChIKey is XBCFVQGPYSHTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2/c1-16-7-4-8-17-18-9-5-10-19-22(18)27-20(15-26-23(27)21(16)17)25-12-3-2-11-24(19,25)13-6-14-25/h4-5,7-10,15H,2-3,6,11-14H2,1H3.
What are the key properties of 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene?
7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene has a molecular weight of 352.48 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene is sourced from PubChem (CID 155394640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).