3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene

C22H29N — CID 91595142

IUPAC3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene
SMILESC=C/C=C\C1=C(C)C(C=CC)C(C)CC2=CC(C)CC=C/C2=N/1
InChIInChI=1S/C22H29N/c1-6-8-12-21-18(5)20(10-7-2)17(4)15-19-14-16(3)11-9-13-22(19)23-21/h6-10,12-14,16-17,20H,1,11,15H2,2-5H3/b10-7?,12-8-,21-18?,23-22-
InChIKeyGOEWSVSCEFMIQR-RDVXFGJZSA-N
MW307.48 g/mol
LogP6.20
Rot. Bonds3

About 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene

3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene (PubChem CID 91595142) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene
PubChem CID91595142
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene
SMILESC=C/C=C\C1=C(C)C(C=CC)C(C)CC2=CC(C)CC=C/C2=N/1
InChIInChI=1S/C22H29N/c1-6-8-12-21-18(5)20(10-7-2)17(4)15-19-14-16(3)11-9-13-22(19)23-21/h6-10,12-14,16-17,20H,1,11,15H2,2-5H3/b10-7?,12-8-,21-18?,23-22-
InChIKeyGOEWSVSCEFMIQR-RDVXFGJZSA-N
XLogP6.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene with MolForge

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Related Compounds

(4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine
CID 163700899
3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine
CID 90738048
6-(Cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene
CID 90819050
4-Tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine
CID 90837953
(12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine
CID 123154368
4-Hepta-2,4-dien-4-yl-2-hept-1-en-2-yl-6-pent-4-enyl-3,4-dihydropyridine
CID 123287010
4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine
CID 123388806
N-methyl-4-octan-4-ylcyclohept-2-en-1-imine
CID 123494760
(8E)-10-ethyl-4-methyl-8-pentylidene-6-azatricyclo[9.4.1.02,7]hexadeca-6,11(16),12-triene
CID 123501414
4-(3-cyclohepta-1,6-dien-1-ylpropyl)-N-methylcyclohex-2-en-1-imine
CID 123586387
N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine
CID 123731155
(6Z)-3,7-diethyl-N-methyl-6-(3-methylhexan-2-yl)-5-pentan-2-ylidenepentadeca-6,10-dien-4-imine
CID 123750431

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene (CID 91595142) is 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene is C=C/C=C\C1=C(C)C(C=CC)C(C)CC2=CC(C)CC=C/C2=N/1.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene?
The InChIKey is GOEWSVSCEFMIQR-RDVXFGJZSA-N. The full InChI is InChI=1S/C22H29N/c1-6-8-12-21-18(5)20(10-7-2)17(4)15-19-14-16(3)11-9-13-22(19)23-21/h6-10,12-14,16-17,20H,1,11,15H2,2-5H3/b10-7?,12-8-,21-18?,23-22-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene?
3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene has a molecular weight of 307.48 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene is sourced from PubChem (CID 91595142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).