(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine

C21H32N2 — CID 143637235

IUPAC(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine
SMILESCC/C=C\C=C/CC(/C1=C/N=C\CC=CC1)N1CCC(C)CC1
InChIInChI=1S/C21H32N2/c1-3-4-5-6-9-12-21(23-16-13-19(2)14-17-23)20-11-8-7-10-15-22-18-20/h4-9,15,18-19,21H,3,10-14,16-17H2,1-2H3/b5-4-,8-7?,9-6-,20-18+,22-15-
InChIKeyOOUBSIANHLPQQT-CPFZLXNWSA-N
MW312.50 g/mol
LogP5.30
Rot. Bonds6

About (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine

(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine (PubChem CID 143637235) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine.

Molecular Properties

Compound Name(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine
PubChem CID143637235
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine
SMILESCC/C=C\C=C/CC(/C1=C/N=C\CC=CC1)N1CCC(C)CC1
InChIInChI=1S/C21H32N2/c1-3-4-5-6-9-12-21(23-16-13-19(2)14-17-23)20-11-8-7-10-15-22-18-20/h4-9,15,18-19,21H,3,10-14,16-17H2,1-2H3/b5-4-,8-7?,9-6-,20-18+,22-15-
InChIKeyOOUBSIANHLPQQT-CPFZLXNWSA-N
XLogP5.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine with MolForge

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Related Compounds

10,10a,11,11a-tetrahydro-6H-pyrazino[1,2-b]isoquinoline
CID 57305163
3,7-Dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine
CID 91515650
N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine
CID 123309080
(2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine
CID 130255596
N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
CID 130459822
N-[(Z,2E)-2-[(ethylideneamino)methylidene]pent-3-enyl]-N,4-dimethylcyclohexan-1-amine
CID 130459844
ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine
CID 143637234
(E)-N-ethenyl-3-[(3E)-1-ethyl-4-methylidene-3-prop-2-enylidenepiperidin-2-yl]prop-2-en-1-imine
CID 143866486
(2Z)-N-methyl-2-[1-(1-propan-2-ylpiperidin-4-yl)ethyl]penta-2,4-dien-1-imine
CID 144494837
ethane;4-ethyl-N-[(Z,2E)-2-[(ethylideneamino)methylidene]pent-3-enyl]-N-methylcyclohexan-1-amine
CID 144654677
ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
CID 144654692
ethane;N-[(Z,2E)-2-[(ethylideneamino)methylidene]pent-3-enyl]-N,4-dimethylcyclohexan-1-amine
CID 144654727

Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine?
The IUPAC name of (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine (CID 143637235) is (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine.
What is the SMILES notation for (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine?
The canonical SMILES for (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine is CC/C=C\C=C/CC(/C1=C/N=C\CC=CC1)N1CCC(C)CC1.
What is the InChIKey of (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine?
The InChIKey is OOUBSIANHLPQQT-CPFZLXNWSA-N. The full InChI is InChI=1S/C21H32N2/c1-3-4-5-6-9-12-21(23-16-13-19(2)14-17-23)20-11-8-7-10-15-22-18-20/h4-9,15,18-19,21H,3,10-14,16-17H2,1-2H3/b5-4-,8-7?,9-6-,20-18+,22-15-.
What are the key properties of (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine?
(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine has a molecular weight of 312.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine is sourced from PubChem (CID 143637235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).