1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine

C33H47NO — CID 89392085

IUPAC1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine
SMILESC=C/C=C\CO/C(=C/C1=C(C)C(/C=C\C=C)C(C)C2=CC(N3CCCCC3)CC[C@@H]21)[C@@H](C)C(=C)C
InChIInChI=1S/C33H47NO/c1-8-10-15-21-35-33(25(5)24(3)4)23-32-27(7)29(16-11-9-2)26(6)31-22-28(17-18-30(31)32)34-19-13-12-14-20-34/h8-11,15-16,22-23,25-26,28-30H,1-3,12-14,17-21H2,4-7H3/b15-10-,16-11-,33-23+/t25-,26?,28?,29?,30-/m0/s1
InChIKeyKJDAQFWVZUJLIP-IKXHIJGESA-N
MW473.75 g/mol
LogP8.36
Rot. Bonds10

About 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine

1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine (PubChem CID 89392085) has the molecular formula C33H47NO and a molecular weight of 473.75 g/mol. Its IUPAC name is 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine.

Molecular Properties

Compound Name1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine
PubChem CID89392085
Molecular FormulaC33H47NO
Molecular Weight473.75 g/mol
Exact Mass473.37
IUPAC Name1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine
SMILESC=C/C=C\CO/C(=C/C1=C(C)C(/C=C\C=C)C(C)C2=CC(N3CCCCC3)CC[C@@H]21)[C@@H](C)C(=C)C
InChIInChI=1S/C33H47NO/c1-8-10-15-21-35-33(25(5)24(3)4)23-32-27(7)29(16-11-9-2)26(6)31-22-28(17-18-30(31)32)34-19-13-12-14-20-34/h8-11,15-16,22-23,25-26,28-30H,1-3,12-14,17-21H2,4-7H3/b15-10-,16-11-,33-23+/t25-,26?,28?,29?,30-/m0/s1
InChIKeyKJDAQFWVZUJLIP-IKXHIJGESA-N
XLogP8.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine?
The IUPAC name of 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine (CID 89392085) is 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine.
What is the SMILES notation for 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine?
The canonical SMILES for 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine is C=C/C=C\CO/C(=C/C1=C(C)C(/C=C\C=C)C(C)C2=CC(N3CCCCC3)CC[C@@H]21)[C@@H](C)C(=C)C.
What is the InChIKey of 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine?
The InChIKey is KJDAQFWVZUJLIP-IKXHIJGESA-N. The full InChI is InChI=1S/C33H47NO/c1-8-10-15-21-35-33(25(5)24(3)4)23-32-27(7)29(16-11-9-2)26(6)31-22-28(17-18-30(31)32)34-19-13-12-14-20-34/h8-11,15-16,22-23,25-26,28-30H,1-3,12-14,17-21H2,4-7H3/b15-10-,16-11-,33-23+/t25-,26?,28?,29?,30-/m0/s1.
What are the key properties of 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine?
1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine has a molecular weight of 473.75 g/mol, XLogP of 8.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS)-7-[(1Z)-buta-1,3-dienyl]-5-[(1E,3S)-3,4-dimethyl-2-[(2Z)-penta-2,4-dienoxy]penta-1,4-dienyl]-6,8-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl]piperidine is sourced from PubChem (CID 89392085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).