13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C25H21N — CID 25291

IUPAC13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCCCCc1c2ccc3ccccc3c2nc2ccc3ccccc3c12
InChIInChI=1S/C25H21N/c1-2-3-10-21-22-15-13-18-9-5-7-12-20(18)25(22)26-23-16-14-17-8-4-6-11-19(17)24(21)23/h4-9,11-16H,2-3,10H2,1H3
InChIKeyJOFFJINKGNRGBE-UHFFFAOYSA-N
MW335.45 g/mol
LogP7.04
Rot. Bonds3

About 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 25291) has the molecular formula C25H21N and a molecular weight of 335.45 g/mol. Its IUPAC name is 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID25291
Molecular FormulaC25H21N
Molecular Weight335.45 g/mol
Exact Mass335.17
IUPAC Name13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCCCCc1c2ccc3ccccc3c2nc2ccc3ccccc3c12
InChIInChI=1S/C25H21N/c1-2-3-10-21-22-15-13-18-9-5-7-12-20(18)25(22)26-23-16-14-17-8-4-6-11-19(17)24(21)23/h4-9,11-16H,2-3,10H2,1H3
InChIKeyJOFFJINKGNRGBE-UHFFFAOYSA-N
XLogP7.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 25291) is 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CCCCc1c2ccc3ccccc3c2nc2ccc3ccccc3c12.
What is the InChIKey of 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is JOFFJINKGNRGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N/c1-2-3-10-21-22-15-13-18-9-5-7-12-20(18)25(22)26-23-16-14-17-8-4-6-11-19(17)24(21)23/h4-9,11-16H,2-3,10H2,1H3.
What are the key properties of 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 335.45 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butyl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 25291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).