(8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine

C51H78N2 — CID 67951557

IUPAC(8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine
SMILESCCC(C)(/C=C\CC(C)C1CCC=N1)C(CCC(C)C1CCC(C2CC=C(C3CC=CCC3)CC2)C2CCCCC12)CNC1=C[C@@H]2C=CCCC2C=C1
InChIInChI=1S/C51H78N2/c1-5-51(4,33-13-15-38(3)50-22-14-34-52-50)44(36-53-45-30-28-40-18-9-10-19-43(40)35-45)29-23-37(2)46-31-32-47(49-21-12-11-20-48(46)49)42-26-24-41(25-27-42)39-16-7-6-8-17-39/h6-7,10,13,19,24,28,30,33-35,37-40,42-44,46-50,53H,5,8-9,11-12,14-18,20-23,25-27,29,31-32,36H2,1-4H3/b33-13-/t37?,38?,39?,40?,42?,43-,44?,46?,47?,48?,49?,50?,51?/m0/s1
InChIKeyBXEFJNYSLBREQB-ORAXCKFQSA-N
MW719.20 g/mol
LogP13.79
Rot. Bonds15

About (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine

(8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine (PubChem CID 67951557) has the molecular formula C51H78N2 and a molecular weight of 719.20 g/mol. Its IUPAC name is (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name(8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine
PubChem CID67951557
Molecular FormulaC51H78N2
Molecular Weight719.20 g/mol
Exact Mass718.62
IUPAC Name(8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine
SMILESCCC(C)(/C=C\CC(C)C1CCC=N1)C(CCC(C)C1CCC(C2CC=C(C3CC=CCC3)CC2)C2CCCCC12)CNC1=C[C@@H]2C=CCCC2C=C1
InChIInChI=1S/C51H78N2/c1-5-51(4,33-13-15-38(3)50-22-14-34-52-50)44(36-53-45-30-28-40-18-9-10-19-43(40)35-45)29-23-37(2)46-31-32-47(49-21-12-11-20-48(46)49)42-26-24-41(25-27-42)39-16-7-6-8-17-39/h6-7,10,13,19,24,28,30,33-35,37-40,42-44,46-50,53H,5,8-9,11-12,14-18,20-23,25-27,29,31-32,36H2,1-4H3/b33-13-/t37?,38?,39?,40?,42?,43-,44?,46?,47?,48?,49?,50?,51?/m0/s1
InChIKeyBXEFJNYSLBREQB-ORAXCKFQSA-N
XLogP13.79
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.20
LogP ≤ 513.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine?
The IUPAC name of (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine (CID 67951557) is (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine.
What is the SMILES notation for (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine?
The canonical SMILES for (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine is CCC(C)(/C=C\CC(C)C1CCC=N1)C(CCC(C)C1CCC(C2CC=C(C3CC=CCC3)CC2)C2CCCCC12)CNC1=C[C@@H]2C=CCCC2C=C1.
What is the InChIKey of (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine?
The InChIKey is BXEFJNYSLBREQB-ORAXCKFQSA-N. The full InChI is InChI=1S/C51H78N2/c1-5-51(4,33-13-15-38(3)50-22-14-34-52-50)44(36-53-45-30-28-40-18-9-10-19-43(40)35-45)29-23-37(2)46-31-32-47(49-21-12-11-20-48(46)49)42-26-24-41(25-27-42)39-16-7-6-8-17-39/h6-7,10,13,19,24,28,30,33-35,37-40,42-44,46-50,53H,5,8-9,11-12,14-18,20-23,25-27,29,31-32,36H2,1-4H3/b33-13-/t37?,38?,39?,40?,42?,43-,44?,46?,47?,48?,49?,50?,51?/m0/s1.
What are the key properties of (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine?
(8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine has a molecular weight of 719.20 g/mol, XLogP of 13.79, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-N-[(Z)-2-[3-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]butyl]-7-(3,4-dihydro-2H-pyrrol-2-yl)-3-ethyl-3-methyloct-4-enyl]-4a,5,6,8a-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 67951557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).