(2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one

C33H30N4O2 — CID 22609544

IUPAC(2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccnc2ccccc12)N1CCCN(C(=O)/C=C/C=C/c2ccnc3ccccc23)CC1
InChIInChI=1S/C33H30N4O2/c38-32(16-7-1-10-26-18-20-34-30-14-5-3-12-28(26)30)36-22-9-23-37(25-24-36)33(39)17-8-2-11-27-19-21-35-31-15-6-4-13-29(27)31/h1-8,10-21H,9,22-25H2/b10-1+,11-2+,16-7+,17-8+
InChIKeyVYLOKVNKXHJJEH-CXFAOMEDSA-N
MW514.63 g/mol
LogP5.68
Rot. Bonds6

About (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one

(2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one (PubChem CID 22609544) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
PubChem CID22609544
Molecular FormulaC33H30N4O2
Molecular Weight514.63 g/mol
Exact Mass514.24
IUPAC Name(2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccnc2ccccc12)N1CCCN(C(=O)/C=C/C=C/c2ccnc3ccccc23)CC1
InChIInChI=1S/C33H30N4O2/c38-32(16-7-1-10-26-18-20-34-30-14-5-3-12-28(26)30)36-22-9-23-37(25-24-36)33(39)17-8-2-11-27-19-21-35-31-15-6-4-13-29(27)31/h1-8,10-21H,9,22-25H2/b10-1+,11-2+,16-7+,17-8+
InChIKeyVYLOKVNKXHJJEH-CXFAOMEDSA-N
XLogP5.68
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one 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 (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one (CID 22609544) is (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccnc2ccccc12)N1CCCN(C(=O)/C=C/C=C/c2ccnc3ccccc23)CC1.
What is the InChIKey of (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one?
The InChIKey is VYLOKVNKXHJJEH-CXFAOMEDSA-N. The full InChI is InChI=1S/C33H30N4O2/c38-32(16-7-1-10-26-18-20-34-30-14-5-3-12-28(26)30)36-22-9-23-37(25-24-36)33(39)17-8-2-11-27-19-21-35-31-15-6-4-13-29(27)31/h1-8,10-21H,9,22-25H2/b10-1+,11-2+,16-7+,17-8+.
What are the key properties of (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one?
(2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one has a molecular weight of 514.63 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-quinolin-4-yl-1-[4-[(2E,4E)-5-quinolin-4-ylpenta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 22609544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).