17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene

C22H22N2 — CID 86734687

IUPAC17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene
SMILESC#CCC1CCC2C(C=CC3=CCCc4c3n2c2ccncc42)C1
InChIInChI=1S/C22H22N2/c1-2-4-15-7-10-20-17(13-15)9-8-16-5-3-6-18-19-14-23-12-11-21(19)24(20)22(16)18/h1,5,8-9,11-12,14-15,17,20H,3-4,6-7,10,13H2
InChIKeyGQCNDIHGVGPXHF-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.92
Rot. Bonds1

About 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene

17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene (PubChem CID 86734687) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene.

Molecular Properties

Compound Name17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene
PubChem CID86734687
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene
SMILESC#CCC1CCC2C(C=CC3=CCCc4c3n2c2ccncc42)C1
InChIInChI=1S/C22H22N2/c1-2-4-15-7-10-20-17(13-15)9-8-16-5-3-6-18-19-14-23-12-11-21(19)24(20)22(16)18/h1,5,8-9,11-12,14-15,17,20H,3-4,6-7,10,13H2
InChIKeyGQCNDIHGVGPXHF-UHFFFAOYSA-N
XLogP4.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene?
The IUPAC name of 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene (CID 86734687) is 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene.
What is the SMILES notation for 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene?
The canonical SMILES for 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene is C#CCC1CCC2C(C=CC3=CCCc4c3n2c2ccncc42)C1.
What is the InChIKey of 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene?
The InChIKey is GQCNDIHGVGPXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-2-4-15-7-10-20-17(13-15)9-8-16-5-3-6-18-19-14-23-12-11-21(19)24(20)22(16)18/h1,5,8-9,11-12,14-15,17,20H,3-4,6-7,10,13H2.
What are the key properties of 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene?
17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene has a molecular weight of 314.43 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene is sourced from PubChem (CID 86734687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).