(10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene

C48H68N2 — CID 67951471

IUPAC(10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene
SMILESC/C1=C2/C=CCCC2C(C2CCCC(C3CC=CN3)C2)CN(C2C=CC3C=CC=CC3C2)CC(C2C=CC(C3C=CCCC3)CC2)CCC1C
InChIInChI=1S/C48H68N2/c1-34-21-22-43(39-25-23-38(24-26-39)36-12-4-3-5-13-36)32-50(44-28-27-37-14-6-7-15-40(37)31-44)33-47(46-19-9-8-18-45(46)35(34)2)41-16-10-17-42(30-41)48-20-11-29-49-48/h4,6-8,11-12,14-15,18,23,25,27-29,34,36-44,46-49H,3,5,9-10,13,16-17,19-22,24,26,30-33H2,1-2H3/b45-35+
InChIKeyHEOMXMDECXPSMW-WQZCAYQQSA-N
MW673.09 g/mol
LogP11.54
Rot. Bonds5

About (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene

(10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene (PubChem CID 67951471) has the molecular formula C48H68N2 and a molecular weight of 673.09 g/mol. Its IUPAC name is (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene.

Molecular Properties

Compound Name(10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene
PubChem CID67951471
Molecular FormulaC48H68N2
Molecular Weight673.09 g/mol
Exact Mass672.54
IUPAC Name(10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene
SMILESC/C1=C2/C=CCCC2C(C2CCCC(C3CC=CN3)C2)CN(C2C=CC3C=CC=CC3C2)CC(C2C=CC(C3C=CCCC3)CC2)CCC1C
InChIInChI=1S/C48H68N2/c1-34-21-22-43(39-25-23-38(24-26-39)36-12-4-3-5-13-36)32-50(44-28-27-37-14-6-7-15-40(37)31-44)33-47(46-19-9-8-18-45(46)35(34)2)41-16-10-17-42(30-41)48-20-11-29-49-48/h4,6-8,11-12,14-15,18,23,25,27-29,34,36-44,46-49H,3,5,9-10,13,16-17,19-22,24,26,30-33H2,1-2H3/b45-35+
InChIKeyHEOMXMDECXPSMW-WQZCAYQQSA-N
XLogP11.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.09
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene?
The IUPAC name of (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene (CID 67951471) is (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene.
What is the SMILES notation for (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene?
The canonical SMILES for (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene is C/C1=C2/C=CCCC2C(C2CCCC(C3CC=CN3)C2)CN(C2C=CC3C=CC=CC3C2)CC(C2C=CC(C3C=CCCC3)CC2)CCC1C.
What is the InChIKey of (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene?
The InChIKey is HEOMXMDECXPSMW-WQZCAYQQSA-N. The full InChI is InChI=1S/C48H68N2/c1-34-21-22-43(39-25-23-38(24-26-39)36-12-4-3-5-13-36)32-50(44-28-27-37-14-6-7-15-40(37)31-44)33-47(46-19-9-8-18-45(46)35(34)2)41-16-10-17-42(30-41)48-20-11-29-49-48/h4,6-8,11-12,14-15,18,23,25,27-29,34,36-44,46-49H,3,5,9-10,13,16-17,19-22,24,26,30-33H2,1-2H3/b45-35+.
What are the key properties of (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene?
(10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene has a molecular weight of 673.09 g/mol, XLogP of 11.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene is sourced from PubChem (CID 67951471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).