(E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine

C46H59N — CID 67951696

IUPAC(E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine
SMILESCC/C(=C\N)C1CCC(C2CCC(C3=CC=C([C@@H]4CC=C(C5CC=C6CCCCC6C5)CC4)CC3)C3C=CC=CC23)=C2C=CC=CC21
InChIInChI=1S/C46H59N/c1-2-31(30-47)39-25-27-45(43-13-7-5-11-41(39)43)46-28-26-40(42-12-6-8-14-44(42)46)36-22-19-34(20-23-36)33-15-17-35(18-16-33)38-24-21-32-9-3-4-10-37(32)29-38/h5-8,11-14,17,19,21-22,30,33,37-42,44,46H,2-4,9-10,15-16,18,20,23-29,47H2,1H3/b31-30+/t33-,37?,38?,39?,40?,41?,42?,44?,46?/m1/s1
InChIKeyHIOPCFBZEDZSCO-IVKMEEPXSA-N
MW625.99 g/mol
LogP11.97
Rot. Bonds6

About (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine

(E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine (PubChem CID 67951696) has the molecular formula C46H59N and a molecular weight of 625.99 g/mol. Its IUPAC name is (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine
PubChem CID67951696
Molecular FormulaC46H59N
Molecular Weight625.99 g/mol
Exact Mass625.46
IUPAC Name(E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine
SMILESCC/C(=C\N)C1CCC(C2CCC(C3=CC=C([C@@H]4CC=C(C5CC=C6CCCCC6C5)CC4)CC3)C3C=CC=CC23)=C2C=CC=CC21
InChIInChI=1S/C46H59N/c1-2-31(30-47)39-25-27-45(43-13-7-5-11-41(39)43)46-28-26-40(42-12-6-8-14-44(42)46)36-22-19-34(20-23-36)33-15-17-35(18-16-33)38-24-21-32-9-3-4-10-37(32)29-38/h5-8,11-14,17,19,21-22,30,33,37-42,44,46H,2-4,9-10,15-16,18,20,23-29,47H2,1H3/b31-30+/t33-,37?,38?,39?,40?,41?,42?,44?,46?/m1/s1
InChIKeyHIOPCFBZEDZSCO-IVKMEEPXSA-N
XLogP11.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.99
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine?
The IUPAC name of (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine (CID 67951696) is (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine.
What is the SMILES notation for (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine?
The canonical SMILES for (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine is CC/C(=C\N)C1CCC(C2CCC(C3=CC=C([C@@H]4CC=C(C5CC=C6CCCCC6C5)CC4)CC3)C3C=CC=CC23)=C2C=CC=CC21.
What is the InChIKey of (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine?
The InChIKey is HIOPCFBZEDZSCO-IVKMEEPXSA-N. The full InChI is InChI=1S/C46H59N/c1-2-31(30-47)39-25-27-45(43-13-7-5-11-41(39)43)46-28-26-40(42-12-6-8-14-44(42)46)36-22-19-34(20-23-36)33-15-17-35(18-16-33)38-24-21-32-9-3-4-10-37(32)29-38/h5-8,11-14,17,19,21-22,30,33,37-42,44,46H,2-4,9-10,15-16,18,20,23-29,47H2,1H3/b31-30+/t33-,37?,38?,39?,40?,41?,42?,44?,46?/m1/s1.
What are the key properties of (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine?
(E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine has a molecular weight of 625.99 g/mol, XLogP of 11.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[4-[4-[(1S)-4-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]but-1-en-1-amine is sourced from PubChem (CID 67951696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).