(1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene

C36H52N2 — CID 67951563

IUPAC(1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene
SMILESC/C1=C/CC(C2CCNC2)CN(C2=C3C=CCCC3CC=C2)C/C(C2=CCCCC2)=C2/CCCCC2C1C
InChIInChI=1S/C36H52N2/c1-26-19-20-31(30-21-22-37-23-30)24-38(36-18-10-14-28-13-6-7-16-33(28)36)25-35(29-11-4-3-5-12-29)34-17-9-8-15-32(34)27(26)2/h7,10-11,16,18-19,27-28,30-32,37H,3-6,8-9,12-15,17,20-25H2,1-2H3/b26-19-,35-34+
InChIKeyIFFVRZCHMMFVGW-KMENCKOGSA-N
MW512.83 g/mol
LogP8.67
Rot. Bonds3

About (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene

(1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene (PubChem CID 67951563) has the molecular formula C36H52N2 and a molecular weight of 512.83 g/mol. Its IUPAC name is (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene.

Molecular Properties

Compound Name(1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene
PubChem CID67951563
Molecular FormulaC36H52N2
Molecular Weight512.83 g/mol
Exact Mass512.41
IUPAC Name(1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene
SMILESC/C1=C/CC(C2CCNC2)CN(C2=C3C=CCCC3CC=C2)C/C(C2=CCCCC2)=C2/CCCCC2C1C
InChIInChI=1S/C36H52N2/c1-26-19-20-31(30-21-22-37-23-30)24-38(36-18-10-14-28-13-6-7-16-33(28)36)25-35(29-11-4-3-5-12-29)34-17-9-8-15-32(34)27(26)2/h7,10-11,16,18-19,27-28,30-32,37H,3-6,8-9,12-15,17,20-25H2,1-2H3/b26-19-,35-34+
InChIKeyIFFVRZCHMMFVGW-KMENCKOGSA-N
XLogP8.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene?
The IUPAC name of (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene (CID 67951563) is (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene.
What is the SMILES notation for (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene?
The canonical SMILES for (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene is C/C1=C/CC(C2CCNC2)CN(C2=C3C=CCCC3CC=C2)C/C(C2=CCCCC2)=C2/CCCCC2C1C.
What is the InChIKey of (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene?
The InChIKey is IFFVRZCHMMFVGW-KMENCKOGSA-N. The full InChI is InChI=1S/C36H52N2/c1-26-19-20-31(30-21-22-37-23-30)24-38(36-18-10-14-28-13-6-7-16-33(28)36)25-35(29-11-4-3-5-12-29)34-17-9-8-15-32(34)27(26)2/h7,10-11,16,18-19,27-28,30-32,37H,3-6,8-9,12-15,17,20-25H2,1-2H3/b26-19-,35-34+.
What are the key properties of (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene?
(1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene has a molecular weight of 512.83 g/mol, XLogP of 8.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-(cyclohexen-1-yl)-9,10-dimethyl-6-pyrrolidin-3-yl-4-azabicyclo[9.4.0]pentadeca-1,8-diene is sourced from PubChem (CID 67951563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).