2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene

C25H19N3 — CID 14318406

IUPAC2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene
SMILESc1ccc2c3c([nH]c2c1)-c1nc2c(cc1CC3)CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C25H19N3/c1-3-7-20-16(5-1)18-11-9-14-13-15-10-12-19-17-6-2-4-8-21(17)27-25(19)23(15)28-22(14)24(18)26-20/h1-8,13,26-27H,9-12H2
InChIKeyLFKRAKDSWQIBCH-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.58
Rot. Bonds

About 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene

2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene (PubChem CID 14318406) has the molecular formula C25H19N3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene.

Molecular Properties

Compound Name2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene
PubChem CID14318406
Molecular FormulaC25H19N3
Molecular Weight361.45 g/mol
Exact Mass361.16
IUPAC Name2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene
SMILESc1ccc2c3c([nH]c2c1)-c1nc2c(cc1CC3)CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C25H19N3/c1-3-7-20-16(5-1)18-11-9-14-13-15-10-12-19-17-6-2-4-8-21(17)27-25(19)23(15)28-22(14)24(18)26-20/h1-8,13,26-27H,9-12H2
InChIKeyLFKRAKDSWQIBCH-UHFFFAOYSA-N
XLogP5.58
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene?
The IUPAC name of 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene (CID 14318406) is 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene.
What is the SMILES notation for 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene?
The canonical SMILES for 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene is c1ccc2c3c([nH]c2c1)-c1nc2c(cc1CC3)CCc1c-2[nH]c2ccccc12.
What is the InChIKey of 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene?
The InChIKey is LFKRAKDSWQIBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3/c1-3-7-20-16(5-1)18-11-9-14-13-15-10-12-19-17-6-2-4-8-21(17)27-25(19)23(15)28-22(14)24(18)26-20/h1-8,13,26-27H,9-12H2.
What are the key properties of 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene?
2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene has a molecular weight of 361.45 g/mol, XLogP of 5.58, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene is sourced from PubChem (CID 14318406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).