N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine

C46H71N3 — CID 67951453

IUPACN-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine
SMILESC/C(=C\CC(CNC1CCC2CCC=CC2C1)[C@H]1C=CCCC1C1C=CCCC1)C1CCC([C@@H](N)C/C=C/C2CC=NC2)C2CCCCC12
InChIInChI=1S/C46H71N3/c1-33(40-26-27-45(44-20-10-9-19-43(40)44)46(47)21-11-12-34-28-29-48-31-34)22-23-38(32-49-39-25-24-35-13-5-6-16-37(35)30-39)42-18-8-7-17-41(42)36-14-3-2-4-15-36/h3,6,8,11-12,14,16,18,22,29,34-46,49H,2,4-5,7,9-10,13,15,17,19-21,23-28,30-32,47H2,1H3/b12-11+,33-22+/t34?,35?,36?,37?,38?,39?,40?,41?,42-,43?,44?,45?,46+/m1/s1
InChIKeyOGPSJWCUVGZTSE-WXPXRPNKSA-N
MW666.10 g/mol
LogP10.80
Rot. Bonds12

About N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine

N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine (PubChem CID 67951453) has the molecular formula C46H71N3 and a molecular weight of 666.10 g/mol. Its IUPAC name is N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine
PubChem CID67951453
Molecular FormulaC46H71N3
Molecular Weight666.10 g/mol
Exact Mass665.56
IUPAC NameN-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine
SMILESC/C(=C\CC(CNC1CCC2CCC=CC2C1)[C@H]1C=CCCC1C1C=CCCC1)C1CCC([C@@H](N)C/C=C/C2CC=NC2)C2CCCCC12
InChIInChI=1S/C46H71N3/c1-33(40-26-27-45(44-20-10-9-19-43(40)44)46(47)21-11-12-34-28-29-48-31-34)22-23-38(32-49-39-25-24-35-13-5-6-16-37(35)30-39)42-18-8-7-17-41(42)36-14-3-2-4-15-36/h3,6,8,11-12,14,16,18,22,29,34-46,49H,2,4-5,7,9-10,13,15,17,19-21,23-28,30-32,47H2,1H3/b12-11+,33-22+/t34?,35?,36?,37?,38?,39?,40?,41?,42-,43?,44?,45?,46+/m1/s1
InChIKeyOGPSJWCUVGZTSE-WXPXRPNKSA-N
XLogP10.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.10
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine?
The IUPAC name of N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine (CID 67951453) is N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine.
What is the SMILES notation for N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine?
The canonical SMILES for N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine is C/C(=C\CC(CNC1CCC2CCC=CC2C1)[C@H]1C=CCCC1C1C=CCCC1)C1CCC([C@@H](N)C/C=C/C2CC=NC2)C2CCCCC12.
What is the InChIKey of N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine?
The InChIKey is OGPSJWCUVGZTSE-WXPXRPNKSA-N. The full InChI is InChI=1S/C46H71N3/c1-33(40-26-27-45(44-20-10-9-19-43(40)44)46(47)21-11-12-34-28-29-48-31-34)22-23-38(32-49-39-25-24-35-13-5-6-16-37(35)30-39)42-18-8-7-17-41(42)36-14-3-2-4-15-36/h3,6,8,11-12,14,16,18,22,29,34-46,49H,2,4-5,7,9-10,13,15,17,19-21,23-28,30-32,47H2,1H3/b12-11+,33-22+/t34?,35?,36?,37?,38?,39?,40?,41?,42-,43?,44?,45?,46+/m1/s1.
What are the key properties of N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine?
N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine has a molecular weight of 666.10 g/mol, XLogP of 10.80, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-[4-[(E,1S)-1-amino-4-(3,4-dihydro-2H-pyrrol-3-yl)but-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[(1S)-6-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]hex-4-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-amine is sourced from PubChem (CID 67951453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).