(6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene

C42H60N2 — CID 67951389

IUPAC(6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene
SMILESC/C1=C2/C=CC=CC2C(C2CC=CCC2)CN(C2C=CCC3CCCCC32)C/C(C2=CCC(C3CCNC3)CC2)=C\CC1C
InChIInChI=1S/C42H60N2/c1-30-19-20-37(33-23-21-32(22-24-33)36-25-26-43-27-36)28-44(42-18-10-14-34-13-6-7-16-39(34)42)29-41(35-11-4-3-5-12-35)40-17-9-8-15-38(40)31(30)2/h3-4,8-10,15,17-18,20,23,30,32,34-36,39-43H,5-7,11-14,16,19,21-22,24-29H2,1-2H3/b37-20+,38-31+
InChIKeyVTEHIMAZVQQIBJ-QIVZGADZSA-N
MW592.96 g/mol
LogP9.76
Rot. Bonds4

About (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene

(6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene (PubChem CID 67951389) has the molecular formula C42H60N2 and a molecular weight of 592.96 g/mol. Its IUPAC name is (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene.

Molecular Properties

Compound Name(6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene
PubChem CID67951389
Molecular FormulaC42H60N2
Molecular Weight592.96 g/mol
Exact Mass592.48
IUPAC Name(6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene
SMILESC/C1=C2/C=CC=CC2C(C2CC=CCC2)CN(C2C=CCC3CCCCC32)C/C(C2=CCC(C3CCNC3)CC2)=C\CC1C
InChIInChI=1S/C42H60N2/c1-30-19-20-37(33-23-21-32(22-24-33)36-25-26-43-27-36)28-44(42-18-10-14-34-13-6-7-16-39(34)42)29-41(35-11-4-3-5-12-35)40-17-9-8-15-38(40)31(30)2/h3-4,8-10,15,17-18,20,23,30,32,34-36,39-43H,5-7,11-14,16,19,21-22,24-29H2,1-2H3/b37-20+,38-31+
InChIKeyVTEHIMAZVQQIBJ-QIVZGADZSA-N
XLogP9.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene?
The IUPAC name of (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene (CID 67951389) is (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene.
What is the SMILES notation for (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene?
The canonical SMILES for (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene is C/C1=C2/C=CC=CC2C(C2CC=CCC2)CN(C2C=CCC3CCCCC32)C/C(C2=CCC(C3CCNC3)CC2)=C\CC1C.
What is the InChIKey of (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene?
The InChIKey is VTEHIMAZVQQIBJ-QIVZGADZSA-N. The full InChI is InChI=1S/C42H60N2/c1-30-19-20-37(33-23-21-32(22-24-33)36-25-26-43-27-36)28-44(42-18-10-14-34-13-6-7-16-39(34)42)29-41(35-11-4-3-5-12-35)40-17-9-8-15-38(40)31(30)2/h3-4,8-10,15,17-18,20,23,30,32,34-36,39-43H,5-7,11-14,16,19,21-22,24-29H2,1-2H3/b37-20+,38-31+.
What are the key properties of (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene?
(6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene has a molecular weight of 592.96 g/mol, XLogP of 9.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,10E)-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-cyclohex-3-en-1-yl-9,10-dimethyl-6-(4-pyrrolidin-3-ylcyclohexen-1-yl)-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene is sourced from PubChem (CID 67951389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).