N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

C42H62N2 — CID 67951372

IUPACN-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCC(CCC(CNC1C=CC2CCC=CC2C1)C1CC=C(C2CCNC2)CC1)C1=C2C=CCCC2C(C2C=CCCC2)CC1
InChIInChI=1S/C42H62N2/c1-30(39-23-24-40(34-10-3-2-4-11-34)42-14-8-7-13-41(39)42)15-16-36(32-17-19-33(20-18-32)37-25-26-43-28-37)29-44-38-22-21-31-9-5-6-12-35(31)27-38/h3,6-7,10,12-13,19,21-22,30-32,34-38,40,42-44H,2,4-5,8-9,11,14-18,20,23-29H2,1H3
InChIKeyUIOXPQXEOYOUAF-UHFFFAOYSA-N
MW594.97 g/mol
LogP9.88
Rot. Bonds10

About N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (PubChem CID 67951372) has the molecular formula C42H62N2 and a molecular weight of 594.97 g/mol. Its IUPAC name is N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
PubChem CID67951372
Molecular FormulaC42H62N2
Molecular Weight594.97 g/mol
Exact Mass594.49
IUPAC NameN-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCC(CCC(CNC1C=CC2CCC=CC2C1)C1CC=C(C2CCNC2)CC1)C1=C2C=CCCC2C(C2C=CCCC2)CC1
InChIInChI=1S/C42H62N2/c1-30(39-23-24-40(34-10-3-2-4-11-34)42-14-8-7-13-41(39)42)15-16-36(32-17-19-33(20-18-32)37-25-26-43-28-37)29-44-38-22-21-31-9-5-6-12-35(31)27-38/h3,6-7,10,12-13,19,21-22,30-32,34-38,40,42-44H,2,4-5,8-9,11,14-18,20,23-29H2,1H3
InChIKeyUIOXPQXEOYOUAF-UHFFFAOYSA-N
XLogP9.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-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-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The IUPAC name of N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (CID 67951372) is N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The canonical SMILES for N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is CC(CCC(CNC1C=CC2CCC=CC2C1)C1CC=C(C2CCNC2)CC1)C1=C2C=CCCC2C(C2C=CCCC2)CC1.
What is the InChIKey of N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The InChIKey is UIOXPQXEOYOUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N2/c1-30(39-23-24-40(34-10-3-2-4-11-34)42-14-8-7-13-41(39)42)15-16-36(32-17-19-33(20-18-32)37-25-26-43-28-37)29-44-38-22-21-31-9-5-6-12-35(31)27-38/h3,6-7,10,12-13,19,21-22,30-32,34-38,40,42-44H,2,4-5,8-9,11,14-18,20,23-29H2,1H3.
What are the key properties of N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine has a molecular weight of 594.97 g/mol, XLogP of 9.88, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-cyclohex-2-en-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)-2-(4-pyrrolidin-3-ylcyclohex-3-en-1-yl)hexyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is sourced from PubChem (CID 67951372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).