3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene

C25H17N3 — CID 90432942

IUPAC3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene
SMILESc1ccc2c(c1)NC1c3cc4[nH]c5ccccc5c4cc3-c3ccccc3N21
InChIInChI=1S/C25H17N3/c1-3-9-20-15(7-1)18-13-17-16-8-2-5-11-23(16)28-24-12-6-4-10-21(24)27-25(28)19(17)14-22(18)26-20/h1-14,25-27H
InChIKeyAXOZGOMAQPBHNY-UHFFFAOYSA-N
MW359.43 g/mol
LogP6.56
Rot. Bonds

About 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene

3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene (PubChem CID 90432942) has the molecular formula C25H17N3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene.

Molecular Properties

Compound Name3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene
PubChem CID90432942
Molecular FormulaC25H17N3
Molecular Weight359.43 g/mol
Exact Mass359.14
IUPAC Name3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene
SMILESc1ccc2c(c1)NC1c3cc4[nH]c5ccccc5c4cc3-c3ccccc3N21
InChIInChI=1S/C25H17N3/c1-3-9-20-15(7-1)18-13-17-16-8-2-5-11-23(16)28-24-12-6-4-10-21(24)27-25(28)19(17)14-22(18)26-20/h1-14,25-27H
InChIKeyAXOZGOMAQPBHNY-UHFFFAOYSA-N
XLogP6.56
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene?
The IUPAC name of 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene (CID 90432942) is 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene.
What is the SMILES notation for 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene?
The canonical SMILES for 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene is c1ccc2c(c1)NC1c3cc4[nH]c5ccccc5c4cc3-c3ccccc3N21.
What is the InChIKey of 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene?
The InChIKey is AXOZGOMAQPBHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3/c1-3-9-20-15(7-1)18-13-17-16-8-2-5-11-23(16)28-24-12-6-4-10-21(24)27-25(28)19(17)14-22(18)26-20/h1-14,25-27H.
What are the key properties of 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene?
3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene has a molecular weight of 359.43 g/mol, XLogP of 6.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene is sourced from PubChem (CID 90432942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).