3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one

About 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one

3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one (PubChem CID 166852803) has the molecular formula C40H45N5O2 and a molecular weight of 627.83 g/mol. Its IUPAC name is 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name	3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one
PubChem CID	166852803
Molecular Formula	C40H45N5O2
Molecular Weight	627.83 g/mol
Exact Mass	627.36
IUPAC Name	3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one
SMILES	C=CC(=C)Nc1cc(Nc2cc(-c3cccc(NC(=C)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCC1
InChI	InChI=1S/C40H45N5O2/c1-9-26(2)41-36-24-32(19-20-34(36)38(46)45-21-10-11-22-45)43-37-23-30(25-44(8)39(37)47)33-13-12-14-35(27(33)3)42-28(4)29-15-17-31(18-16-29)40(5,6)7/h9,12-20,23-25,41-43H,1-2,4,10-11,21-22H2,3,5-8H3
InChIKey	UYVQUKUJRWDQCK-UHFFFAOYSA-N
XLogP	8.83
TPSA	78.40 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one?

The IUPAC name of 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one (CID 166852803) is 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one.

What is the SMILES notation for 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one?

The canonical SMILES for 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one is C=CC(=C)Nc1cc(Nc2cc(-c3cccc(NC(=C)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCC1.

What is the InChIKey of 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one?

The InChIKey is UYVQUKUJRWDQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O2/c1-9-26(2)41-36-24-32(19-20-34(36)38(46)45-21-10-11-22-45)43-37-23-30(25-44(8)39(37)47)33-13-12-14-35(27(33)3)42-28(4)29-15-17-31(18-16-29)40(5,6)7/h9,12-20,23-25,41-43H,1-2,4,10-11,21-22H2,3,5-8H3.

What are the key properties of 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one?

3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one has a molecular weight of 627.83 g/mol, XLogP of 8.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(buta-1,3-dien-2-ylamino)-4-(pyrrolidine-1-carbonyl)anilino]-5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 166852803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).