6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde

C20H24N2O2 — CID 138509591

IUPAC6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde
SMILESC/C=C(C=O)\C=C(/N)C1=CC(C=O)=CC(C2=CCCCC(C)=C2)N1
InChIInChI=1S/C20H24N2O2/c1-3-15(12-23)9-18(21)20-11-16(13-24)10-19(22-20)17-7-5-4-6-14(2)8-17/h3,7-13,19,22H,4-6,21H2,1-2H3/b15-3+,18-9-
InChIKeyAMYSPBZWFWGAHZ-WLELPXQVSA-N
MW324.42 g/mol
LogP3.01
Rot. Bonds5

About 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde

6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde (PubChem CID 138509591) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde.

Molecular Properties

Compound Name6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde
PubChem CID138509591
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde
SMILESC/C=C(C=O)\C=C(/N)C1=CC(C=O)=CC(C2=CCCCC(C)=C2)N1
InChIInChI=1S/C20H24N2O2/c1-3-15(12-23)9-18(21)20-11-16(13-24)10-19(22-20)17-7-5-4-6-14(2)8-17/h3,7-13,19,22H,4-6,21H2,1-2H3/b15-3+,18-9-
InChIKeyAMYSPBZWFWGAHZ-WLELPXQVSA-N
XLogP3.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde?
The IUPAC name of 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde (CID 138509591) is 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde.
What is the SMILES notation for 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde?
The canonical SMILES for 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde is C/C=C(C=O)\C=C(/N)C1=CC(C=O)=CC(C2=CCCCC(C)=C2)N1.
What is the InChIKey of 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde?
The InChIKey is AMYSPBZWFWGAHZ-WLELPXQVSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-15(12-23)9-18(21)20-11-16(13-24)10-19(22-20)17-7-5-4-6-14(2)8-17/h3,7-13,19,22H,4-6,21H2,1-2H3/b15-3+,18-9-.
What are the key properties of 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde?
6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde has a molecular weight of 324.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z,3E)-1-amino-3-formylpenta-1,3-dienyl]-2-(6-methylcyclohepta-1,6-dien-1-yl)-1,2-dihydropyridine-4-carbaldehyde is sourced from PubChem (CID 138509591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).