N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

C49H66N2 — CID 67951720

IUPACN-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCC1=CCC(C2=CN=CC(C3=CCC(/C(C)=C4\C=CCCC4C(CNC4C=CC5CCC=CC5C4)C4=CC5CCC=CC5CC4)CC3)C2)CCC1
InChIInChI=1S/C49H66N2/c1-34-10-9-15-39(19-18-34)44-29-45(32-50-31-44)40-22-20-36(21-23-40)35(2)47-16-7-8-17-48(47)49(43-25-24-37-11-3-5-13-41(37)28-43)33-51-46-27-26-38-12-4-6-14-42(38)30-46/h3,6-7,11,14,16,18,22,26-28,31-32,36-39,41-42,45-46,48-49,51H,4-5,8-10,12-13,15,17,19-21,23-25,29-30,33H2,1-2H3/b47-35+
InChIKeyVVNYKCLBBXOBPP-OQWWRJADSA-N
MW683.08 g/mol
LogP12.53
Rot. Bonds8

About N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (PubChem CID 67951720) has the molecular formula C49H66N2 and a molecular weight of 683.08 g/mol. Its IUPAC name is N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
PubChem CID67951720
Molecular FormulaC49H66N2
Molecular Weight683.08 g/mol
Exact Mass682.52
IUPAC NameN-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCC1=CCC(C2=CN=CC(C3=CCC(/C(C)=C4\C=CCCC4C(CNC4C=CC5CCC=CC5C4)C4=CC5CCC=CC5CC4)CC3)C2)CCC1
InChIInChI=1S/C49H66N2/c1-34-10-9-15-39(19-18-34)44-29-45(32-50-31-44)40-22-20-36(21-23-40)35(2)47-16-7-8-17-48(47)49(43-25-24-37-11-3-5-13-41(37)28-43)33-51-46-27-26-38-12-4-6-14-42(38)30-46/h3,6-7,11,14,16,18,22,26-28,31-32,36-39,41-42,45-46,48-49,51H,4-5,8-10,12-13,15,17,19-21,23-25,29-30,33H2,1-2H3/b47-35+
InChIKeyVVNYKCLBBXOBPP-OQWWRJADSA-N
XLogP12.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.08
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The IUPAC name of N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (CID 67951720) is N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The canonical SMILES for N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is CC1=CCC(C2=CN=CC(C3=CCC(/C(C)=C4\C=CCCC4C(CNC4C=CC5CCC=CC5C4)C4=CC5CCC=CC5CC4)CC3)C2)CCC1.
What is the InChIKey of N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The InChIKey is VVNYKCLBBXOBPP-OQWWRJADSA-N. The full InChI is InChI=1S/C49H66N2/c1-34-10-9-15-39(19-18-34)44-29-45(32-50-31-44)40-22-20-36(21-23-40)35(2)47-16-7-8-17-48(47)49(43-25-24-37-11-3-5-13-41(37)28-43)33-51-46-27-26-38-12-4-6-14-42(38)30-46/h3,6-7,11,14,16,18,22,26-28,31-32,36-39,41-42,45-46,48-49,51H,4-5,8-10,12-13,15,17,19-21,23-25,29-30,33H2,1-2H3/b47-35+.
What are the key properties of N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine has a molecular weight of 683.08 g/mol, XLogP of 12.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is sourced from PubChem (CID 67951720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).