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

C21H21N3 — CID 53251098

IUPAC5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
SMILESC(=C/c1cccc2c3c([nH]c12)C1CCN(CC1)C3)\c1ccncc1
InChIInChI=1S/C21H21N3/c1-2-16(5-4-15-6-10-22-11-7-15)20-18(3-1)19-14-24-12-8-17(9-13-24)21(19)23-20/h1-7,10-11,17,23H,8-9,12-14H2/b5-4+
InChIKeyGSMBREZGWQRIFR-SNAWJCMRSA-N
MW315.42 g/mol
LogP4.43
Rot. Bonds2

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

5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene (PubChem CID 53251098) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene.

Molecular Properties

Compound Name5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
PubChem CID53251098
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
SMILESC(=C/c1cccc2c3c([nH]c12)C1CCN(CC1)C3)\c1ccncc1
InChIInChI=1S/C21H21N3/c1-2-16(5-4-15-6-10-22-11-7-15)20-18(3-1)19-14-24-12-8-17(9-13-24)21(19)23-20/h1-7,10-11,17,23H,8-9,12-14H2/b5-4+
InChIKeyGSMBREZGWQRIFR-SNAWJCMRSA-N
XLogP4.43
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The IUPAC name of 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) is 5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene.
What is the SMILES notation for 5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The canonical SMILES for 5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene is C(=C/c1cccc2c3c([nH]c12)C1CCN(CC1)C3)\c1ccncc1.
What is the InChIKey of 5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The InChIKey is GSMBREZGWQRIFR-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H21N3/c1-2-16(5-4-15-6-10-22-11-7-15)20-18(3-1)19-14-24-12-8-17(9-13-24)21(19)23-20/h1-7,10-11,17,23H,8-9,12-14H2/b5-4+.
What are the key properties of 5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene has a molecular weight of 315.42 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-pyridin-4-ylethenyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene is sourced from PubChem (CID 53251098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).