5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene

C21H19N3 — CID 53251102

IUPAC5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
SMILESC(#Cc1cccc2c3c([nH]c12)C1CCN(CC1)C3)c1cccnc1
InChIInChI=1S/C21H19N3/c1-4-16(7-6-15-3-2-10-22-13-15)20-18(5-1)19-14-24-11-8-17(9-12-24)21(19)23-20/h1-5,10,13,17,23H,8-9,11-12,14H2
InChIKeyYZLNTDYPYDQWPJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.66
Rot. Bonds

About 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene

5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene (PubChem CID 53251102) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene.

Molecular Properties

Compound Name5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
PubChem CID53251102
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
SMILESC(#Cc1cccc2c3c([nH]c12)C1CCN(CC1)C3)c1cccnc1
InChIInChI=1S/C21H19N3/c1-4-16(7-6-15-3-2-10-22-13-15)20-18(5-1)19-14-24-11-8-17(9-12-24)21(19)23-20/h1-5,10,13,17,23H,8-9,11-12,14H2
InChIKeyYZLNTDYPYDQWPJ-UHFFFAOYSA-N
XLogP3.66
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
CID 53251098
3-(2-naphthalen-1-ylethynyl)pyridine
CID 18947806
2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 11497616
2-(2-pyridin-3-ylethynyl)benzaldehyde
CID 163461289
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 53250936
3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine
CID 154654114
3-[2-(3-methylphenyl)ethynyl]pyridine
CID 67047652
2-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 23201949
3-[2-(4-methylphenyl)ethynyl]pyridine
CID 11252533
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219

Frequently Asked Questions

What is the IUPAC name of 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The IUPAC name of 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene (CID 53251102) is 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene.
What is the SMILES notation for 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The canonical SMILES for 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene is C(#Cc1cccc2c3c([nH]c12)C1CCN(CC1)C3)c1cccnc1.
What is the InChIKey of 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The InChIKey is YZLNTDYPYDQWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-4-16(7-6-15-3-2-10-22-13-15)20-18(5-1)19-14-24-11-8-17(9-12-24)21(19)23-20/h1-5,10,13,17,23H,8-9,11-12,14H2.
What are the key properties of 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene has a molecular weight of 313.40 g/mol, XLogP of 3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene is sourced from PubChem (CID 53251102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).