(E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine

C35H44N2 — CID 88529999

IUPAC(E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine
SMILES[H]/N=C/CC(/C=C/C1CCC(C2C=CC(C3C=CC4=C(CCCC4)C3)=C3C=CCCC32)CC1)C1=CC=NC1
InChIInChI=1S/C35H44N2/c36-21-19-27(31-20-22-37-24-31)12-9-25-10-13-28(14-11-25)32-17-18-33(35-8-4-3-7-34(32)35)30-16-15-26-5-1-2-6-29(26)23-30/h4,8-9,12,15-18,20-22,25,27-28,30,32,34,36H,1-3,5-7,10-11,13-14,19,23-24H2/b12-9+,36-21+
InChIKeyWLEJPILYPCXFKG-BOZDVOTOSA-N
MW492.75 g/mol
LogP8.91
Rot. Bonds7

About (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine

(E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine (PubChem CID 88529999) has the molecular formula C35H44N2 and a molecular weight of 492.75 g/mol. Its IUPAC name is (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine.

Molecular Properties

Compound Name(E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine
PubChem CID88529999
Molecular FormulaC35H44N2
Molecular Weight492.75 g/mol
Exact Mass492.35
IUPAC Name(E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine
SMILES[H]/N=C/CC(/C=C/C1CCC(C2C=CC(C3C=CC4=C(CCCC4)C3)=C3C=CCCC32)CC1)C1=CC=NC1
InChIInChI=1S/C35H44N2/c36-21-19-27(31-20-22-37-24-31)12-9-25-10-13-28(14-11-25)32-17-18-33(35-8-4-3-7-34(32)35)30-16-15-26-5-1-2-6-29(26)23-30/h4,8-9,12,15-18,20-22,25,27-28,30,32,34,36H,1-3,5-7,10-11,13-14,19,23-24H2/b12-9+,36-21+
InChIKeyWLEJPILYPCXFKG-BOZDVOTOSA-N
XLogP8.91
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine?
The IUPAC name of (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine (CID 88529999) is (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine.
What is the SMILES notation for (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine?
The canonical SMILES for (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine is [H]/N=C/CC(/C=C/C1CCC(C2C=CC(C3C=CC4=C(CCCC4)C3)=C3C=CCCC32)CC1)C1=CC=NC1.
What is the InChIKey of (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine?
The InChIKey is WLEJPILYPCXFKG-BOZDVOTOSA-N. The full InChI is InChI=1S/C35H44N2/c36-21-19-27(31-20-22-37-24-31)12-9-25-10-13-28(14-11-25)32-17-18-33(35-8-4-3-7-34(32)35)30-16-15-26-5-1-2-6-29(26)23-30/h4,8-9,12,15-18,20-22,25,27-28,30,32,34,36H,1-3,5-7,10-11,13-14,19,23-24H2/b12-9+,36-21+.
What are the key properties of (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine?
(E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine has a molecular weight of 492.75 g/mol, XLogP of 8.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine is sourced from PubChem (CID 88529999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).