11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one

C25H23N3O — CID 54608959

IUPAC11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
SMILESCCCCCCCc1cc2c3c(nc4ccccc42)C(=O)c2cccnc2-c3n1
InChIInChI=1S/C25H23N3O/c1-2-3-4-5-6-10-16-15-19-17-11-7-8-13-20(17)28-24-21(19)23(27-16)22-18(25(24)29)12-9-14-26-22/h7-9,11-15H,2-6,10H2,1H3
InChIKeyRUODLUXNYXJRIH-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.90
Rot. Bonds6

About 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one

11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one (PubChem CID 54608959) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one.

Molecular Properties

Compound Name11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
PubChem CID54608959
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
SMILESCCCCCCCc1cc2c3c(nc4ccccc42)C(=O)c2cccnc2-c3n1
InChIInChI=1S/C25H23N3O/c1-2-3-4-5-6-10-16-15-19-17-11-7-8-13-20(17)28-24-21(19)23(27-16)22-18(25(24)29)12-9-14-26-22/h7-9,11-15H,2-6,10H2,1H3
InChIKeyRUODLUXNYXJRIH-UHFFFAOYSA-N
XLogP5.90
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one?
The IUPAC name of 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one (CID 54608959) is 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one.
What is the SMILES notation for 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one?
The canonical SMILES for 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one is CCCCCCCc1cc2c3c(nc4ccccc42)C(=O)c2cccnc2-c3n1.
What is the InChIKey of 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one?
The InChIKey is RUODLUXNYXJRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-2-3-4-5-6-10-16-15-19-17-11-7-8-13-20(17)28-24-21(19)23(27-16)22-18(25(24)29)12-9-14-26-22/h7-9,11-15H,2-6,10H2,1H3.
What are the key properties of 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one?
11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one has a molecular weight of 381.48 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one is sourced from PubChem (CID 54608959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).