(4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine

C38H47N3 — CID 88976762

IUPAC(4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine
SMILESC=C/C=C\CN(/C(C=C)=C(C=C)/C=C\C)c1c/c(=C/C=C\C)c(=C)c(N2C(=C)[C@@H](C)C/C=C\CC3=C2CCCC3)n1
InChIInChI=1S/C38H47N3/c1-9-14-20-27-40(35(13-5)32(12-4)21-11-3)37-28-34(23-15-10-2)30(7)38(39-37)41-31(8)29(6)22-16-17-24-33-25-18-19-26-36(33)41/h9-17,20-21,23,28-29H,1,4-5,7-8,18-19,22,24-27H2,2-3,6H3/b15-10-,17-16-,20-14-,21-11-,34-23-,35-32+/t29-/m0/s1
InChIKeyVJNFRCZSPKEAHN-NJSIORSKSA-N
MW545.82 g/mol
LogP8.73
Rot. Bonds10

About (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine

(4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine (PubChem CID 88976762) has the molecular formula C38H47N3 and a molecular weight of 545.82 g/mol. Its IUPAC name is (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine.

Molecular Properties

Compound Name(4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine
PubChem CID88976762
Molecular FormulaC38H47N3
Molecular Weight545.82 g/mol
Exact Mass545.38
IUPAC Name(4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine
SMILESC=C/C=C\CN(/C(C=C)=C(C=C)/C=C\C)c1c/c(=C/C=C\C)c(=C)c(N2C(=C)[C@@H](C)C/C=C\CC3=C2CCCC3)n1
InChIInChI=1S/C38H47N3/c1-9-14-20-27-40(35(13-5)32(12-4)21-11-3)37-28-34(23-15-10-2)30(7)38(39-37)41-31(8)29(6)22-16-17-24-33-25-18-19-26-36(33)41/h9-17,20-21,23,28-29H,1,4-5,7-8,18-19,22,24-27H2,2-3,6H3/b15-10-,17-16-,20-14-,21-11-,34-23-,35-32+/t29-/m0/s1
InChIKeyVJNFRCZSPKEAHN-NJSIORSKSA-N
XLogP8.73
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.82
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-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 (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine?
The IUPAC name of (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine (CID 88976762) is (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine.
What is the SMILES notation for (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine?
The canonical SMILES for (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine is C=C/C=C\CN(/C(C=C)=C(C=C)/C=C\C)c1c/c(=C/C=C\C)c(=C)c(N2C(=C)[C@@H](C)C/C=C\CC3=C2CCCC3)n1.
What is the InChIKey of (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine?
The InChIKey is VJNFRCZSPKEAHN-NJSIORSKSA-N. The full InChI is InChI=1S/C38H47N3/c1-9-14-20-27-40(35(13-5)32(12-4)21-11-3)37-28-34(23-15-10-2)30(7)38(39-37)41-31(8)29(6)22-16-17-24-33-25-18-19-26-36(33)41/h9-17,20-21,23,28-29H,1,4-5,7-8,18-19,22,24-27H2,2-3,6H3/b15-10-,17-16-,20-14-,21-11-,34-23-,35-32+/t29-/m0/s1.
What are the key properties of (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine?
(4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine has a molecular weight of 545.82 g/mol, XLogP of 8.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine is sourced from PubChem (CID 88976762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).