4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene

C19H17N — CID 12556925

IUPAC4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene
SMILESc1ccc2c(c1)C1C3=C(CNCC3)C2c2ccccc21
InChIInChI=1S/C19H17N/c1-3-7-14-12(5-1)18-13-6-2-4-8-15(13)19(14)17-11-20-10-9-16(17)18/h1-8,18-20H,9-11H2
InChIKeyCCEPEZMQSFUHFN-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.57
Rot. Bonds

About 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene

4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene (PubChem CID 12556925) has the molecular formula C19H17N and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene.

Molecular Properties

Compound Name4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene
PubChem CID12556925
Molecular FormulaC19H17N
Molecular Weight259.35 g/mol
Exact Mass259.14
IUPAC Name4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene
SMILESc1ccc2c(c1)C1C3=C(CNCC3)C2c2ccccc21
InChIInChI=1S/C19H17N/c1-3-7-14-12(5-1)18-13-6-2-4-8-15(13)19(14)17-11-20-10-9-16(17)18/h1-8,18-20H,9-11H2
InChIKeyCCEPEZMQSFUHFN-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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9-[(3E)-hexa-1,3,5-trien-3-yl]-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine
CID 143127917
(1S,8R)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 11232816
acetamide;1,2,3,4-tetrahydroisoquinoline
CID 67612975
azepane;1,2,3,4-tetrahydroisoquinoline
CID 67675496
ethane;2,3,4,5-tetrahydro-1H-2-benzazepine
CID 145125160
4-[(1S)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 92981221
17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene
CID 15811660
sulfuric acid;bis(1,2,3,4-tetrahydroisoquinoline)
CID 175785291
6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
CID 26291

Frequently Asked Questions

What is the IUPAC name of 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene?
The IUPAC name of 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene (CID 12556925) is 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene.
What is the SMILES notation for 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene?
The canonical SMILES for 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene is c1ccc2c(c1)C1C3=C(CNCC3)C2c2ccccc21.
What is the InChIKey of 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene?
The InChIKey is CCEPEZMQSFUHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N/c1-3-7-14-12(5-1)18-13-6-2-4-8-15(13)19(14)17-11-20-10-9-16(17)18/h1-8,18-20H,9-11H2.
What are the key properties of 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene?
4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene has a molecular weight of 259.35 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),9,11,13,15,17,19-heptaene is sourced from PubChem (CID 12556925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).