N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine

C46H64N2 — CID 67951583

IUPACN-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine
SMILESCC(CCC(CNC1=C2CCCCC2=CCC1)C1=CCC(C2CCNC2)C2CCC=CC12)C1=C2C=CC=CC2C(C2=CCCCC2)CC1
InChIInChI=1S/C46H64N2/c1-32(37-24-25-38(33-12-3-2-4-13-33)43-18-8-7-17-42(37)43)22-23-35(31-48-46-21-11-15-34-14-5-6-16-41(34)46)39-26-27-40(36-28-29-47-30-36)45-20-10-9-19-44(39)45/h7-9,12,15,17-19,26,32,35-36,38,40,43-45,47-48H,2-6,10-11,13-14,16,20-25,27-31H2,1H3
InChIKeyXPJQUPXHFJPOEM-UHFFFAOYSA-N
MW645.03 g/mol
LogP11.24
Rot. Bonds10

About N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine

N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine (PubChem CID 67951583) has the molecular formula C46H64N2 and a molecular weight of 645.03 g/mol. Its IUPAC name is N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine
PubChem CID67951583
Molecular FormulaC46H64N2
Molecular Weight645.03 g/mol
Exact Mass644.51
IUPAC NameN-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine
SMILESCC(CCC(CNC1=C2CCCCC2=CCC1)C1=CCC(C2CCNC2)C2CCC=CC12)C1=C2C=CC=CC2C(C2=CCCCC2)CC1
InChIInChI=1S/C46H64N2/c1-32(37-24-25-38(33-12-3-2-4-13-33)43-18-8-7-17-42(37)43)22-23-35(31-48-46-21-11-15-34-14-5-6-16-41(34)46)39-26-27-40(36-28-29-47-30-36)45-20-10-9-19-44(39)45/h7-9,12,15,17-19,26,32,35-36,38,40,43-45,47-48H,2-6,10-11,13-14,16,20-25,27-31H2,1H3
InChIKeyXPJQUPXHFJPOEM-UHFFFAOYSA-N
XLogP11.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine?
The IUPAC name of N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine (CID 67951583) is N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine.
What is the SMILES notation for N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine?
The canonical SMILES for N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine is CC(CCC(CNC1=C2CCCCC2=CCC1)C1=CCC(C2CCNC2)C2CCC=CC12)C1=C2C=CC=CC2C(C2=CCCCC2)CC1.
What is the InChIKey of N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine?
The InChIKey is XPJQUPXHFJPOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2/c1-32(37-24-25-38(33-12-3-2-4-13-33)43-18-8-7-17-42(37)43)22-23-35(31-48-46-21-11-15-34-14-5-6-16-41(34)46)39-26-27-40(36-28-29-47-30-36)45-20-10-9-19-44(39)45/h7-9,12,15,17-19,26,32,35-36,38,40,43-45,47-48H,2-6,10-11,13-14,16,20-25,27-31H2,1H3.
What are the key properties of N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine?
N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine has a molecular weight of 645.03 g/mol, XLogP of 11.24, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(cyclohexen-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-(4-pyrrolidin-3-yl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl)hexyl]-2,3,5,6,7,8-hexahydronaphthalen-1-amine is sourced from PubChem (CID 67951583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).