2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene

C23H31N — CID 71474895

IUPAC2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
SMILESC=CCCCC1=CC(C)(CCCC=C)N2CCCc3cccc1c32
InChIInChI=1S/C23H31N/c1-4-6-8-12-20-18-23(3,16-9-7-5-2)24-17-11-14-19-13-10-15-21(20)22(19)24/h4-5,10,13,15,18H,1-2,6-9,11-12,14,16-17H2,3H3
InChIKeyGUWIKNBIMNLYCC-UHFFFAOYSA-N
MW321.51 g/mol
LogP6.31
Rot. Bonds8

About 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene

2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene (PubChem CID 71474895) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene.

Molecular Properties

Compound Name2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
PubChem CID71474895
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
SMILESC=CCCCC1=CC(C)(CCCC=C)N2CCCc3cccc1c32
InChIInChI=1S/C23H31N/c1-4-6-8-12-20-18-23(3,16-9-7-5-2)24-17-11-14-19-13-10-15-21(20)22(19)24/h4-5,10,13,15,18H,1-2,6-9,11-12,14,16-17H2,3H3
InChIKeyGUWIKNBIMNLYCC-UHFFFAOYSA-N
XLogP6.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
CID 86050504
11,11-dimethyl-9-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 101382992
9,11-bis(4-fluorophenyl)-11-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene
CID 102320780
2-pent-4-enyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 162736648
1-hept-6-enyl-2,3-dihydroindol-7-amine
CID 107008081
3-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)propanal
CID 117291918
3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 2785059
4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 139217264
3-but-3-enyl-1H-indene
CID 15878391
9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,13(17),14-hexaene
CID 69216825
dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
CID 164680676
(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 134968441

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
The IUPAC name of 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene (CID 71474895) is 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene.
What is the SMILES notation for 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
The canonical SMILES for 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene is C=CCCCC1=CC(C)(CCCC=C)N2CCCc3cccc1c32.
What is the InChIKey of 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
The InChIKey is GUWIKNBIMNLYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N/c1-4-6-8-12-20-18-23(3,16-9-7-5-2)24-17-11-14-19-13-10-15-21(20)22(19)24/h4-5,10,13,15,18H,1-2,6-9,11-12,14,16-17H2,3H3.
What are the key properties of 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene has a molecular weight of 321.51 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene is sourced from PubChem (CID 71474895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).