3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne

C22H17N — CID 158776399

IUPAC3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne
SMILESCc1cccc2c1N1c3c(c#ccc3Cc3cccc(C)c31)C2
InChIInChI=1S/C22H17N/c1-14-6-3-8-16-12-18-10-5-11-19-13-17-9-4-7-15(2)21(17)23(20(14)16)22(18)19/h3-4,6-10H,12-13H2,1-2H3
InChIKeyHRQKLCRGHNQCFY-UHFFFAOYSA-N
MW295.39 g/mol
LogP5.18
Rot. Bonds

About 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne

3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne (PubChem CID 158776399) has the molecular formula C22H17N and a molecular weight of 295.39 g/mol. Its IUPAC name is 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne.

Molecular Properties

Compound Name3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne
PubChem CID158776399
Molecular FormulaC22H17N
Molecular Weight295.39 g/mol
Exact Mass295.14
IUPAC Name3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne
SMILESCc1cccc2c1N1c3c(c#ccc3Cc3cccc(C)c31)C2
InChIInChI=1S/C22H17N/c1-14-6-3-8-16-12-18-10-5-11-19-13-17-9-4-7-15(2)21(17)23(20(14)16)22(18)19/h3-4,6-10H,12-13H2,1-2H3
InChIKeyHRQKLCRGHNQCFY-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.39
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne?
The IUPAC name of 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne (CID 158776399) is 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne.
What is the SMILES notation for 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne?
The canonical SMILES for 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne is Cc1cccc2c1N1c3c(c#ccc3Cc3cccc(C)c31)C2.
What is the InChIKey of 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne?
The InChIKey is HRQKLCRGHNQCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N/c1-14-6-3-8-16-12-18-10-5-11-19-13-17-9-4-7-15(2)21(17)23(20(14)16)22(18)19/h3-4,6-10H,12-13H2,1-2H3.
What are the key properties of 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne?
3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne has a molecular weight of 295.39 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-dimethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,13(21),15,17,19-octaen-11-yne is sourced from PubChem (CID 158776399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).