3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete

C36H47N — CID 67951724

IUPAC3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete
SMILESC=CC1=C(C2C=CC3C=CCCC3C2)CCC(C2CC=C(C3=C[C@H](C4C=NC4)CC=C3)CC2)C1CCC
InChIInChI=1S/C36H47N/c1-3-8-36-33(4-2)35(31-18-15-25-9-5-6-10-28(25)22-31)20-19-34(36)27-16-13-26(14-17-27)29-11-7-12-30(21-29)32-23-37-24-32/h4-5,7,9,11,13,15,18,21,23,25,27-28,30-32,34,36H,2-3,6,8,10,12,14,16-17,19-20,22,24H2,1H3/t25?,27?,28?,30-,31?,32?,34?,36?/m1/s1
InChIKeyORRQXMBOWMFKCU-IZZFXWCTSA-N
MW493.78 g/mol
LogP9.38
Rot. Bonds7

About 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete

3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete (PubChem CID 67951724) has the molecular formula C36H47N and a molecular weight of 493.78 g/mol. Its IUPAC name is 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete.

Molecular Properties

Compound Name3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete
PubChem CID67951724
Molecular FormulaC36H47N
Molecular Weight493.78 g/mol
Exact Mass493.37
IUPAC Name3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete
SMILESC=CC1=C(C2C=CC3C=CCCC3C2)CCC(C2CC=C(C3=C[C@H](C4C=NC4)CC=C3)CC2)C1CCC
InChIInChI=1S/C36H47N/c1-3-8-36-33(4-2)35(31-18-15-25-9-5-6-10-28(25)22-31)20-19-34(36)27-16-13-26(14-17-27)29-11-7-12-30(21-29)32-23-37-24-32/h4-5,7,9,11,13,15,18,21,23,25,27-28,30-32,34,36H,2-3,6,8,10,12,14,16-17,19-20,22,24H2,1H3/t25?,27?,28?,30-,31?,32?,34?,36?/m1/s1
InChIKeyORRQXMBOWMFKCU-IZZFXWCTSA-N
XLogP9.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.78
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete?
The IUPAC name of 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete (CID 67951724) is 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete.
What is the SMILES notation for 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete?
The canonical SMILES for 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete is C=CC1=C(C2C=CC3C=CCCC3C2)CCC(C2CC=C(C3=C[C@H](C4C=NC4)CC=C3)CC2)C1CCC.
What is the InChIKey of 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete?
The InChIKey is ORRQXMBOWMFKCU-IZZFXWCTSA-N. The full InChI is InChI=1S/C36H47N/c1-3-8-36-33(4-2)35(31-18-15-25-9-5-6-10-28(25)22-31)20-19-34(36)27-16-13-26(14-17-27)29-11-7-12-30(21-29)32-23-37-24-32/h4-5,7,9,11,13,15,18,21,23,25,27-28,30-32,34,36H,2-3,6,8,10,12,14,16-17,19-20,22,24H2,1H3/t25?,27?,28?,30-,31?,32?,34?,36?/m1/s1.
What are the key properties of 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete?
3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete has a molecular weight of 493.78 g/mol, XLogP of 9.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete is sourced from PubChem (CID 67951724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).