(E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide

C29H30N4O — CID 146325879

IUPAC(E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide
SMILESC=C(/C=C(\C)Cc1cc(C#N)c2ncc(C)cc2c1)C(=O)N(C)Cc1cnc(C)c(C(=C)C)c1
InChIInChI=1S/C29H30N4O/c1-18(2)27-13-24(16-31-22(27)6)17-33(7)29(34)21(5)8-19(3)9-23-11-25-10-20(4)15-32-28(25)26(12-23)14-30/h8,10-13,15-16H,1,5,9,17H2,2-4,6-7H3/b19-8+
InChIKeyXSCZEMDJPOCPMZ-UFWORHAWSA-N
MW450.59 g/mol
LogP5.86
Rot. Bonds7

About (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide

(E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide (PubChem CID 146325879) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide.

Molecular Properties

Compound Name(E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide
PubChem CID146325879
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name(E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide
SMILESC=C(/C=C(\C)Cc1cc(C#N)c2ncc(C)cc2c1)C(=O)N(C)Cc1cnc(C)c(C(=C)C)c1
InChIInChI=1S/C29H30N4O/c1-18(2)27-13-24(16-31-22(27)6)17-33(7)29(34)21(5)8-19(3)9-23-11-25-10-20(4)15-32-28(25)26(12-23)14-30/h8,10-13,15-16H,1,5,9,17H2,2-4,6-7H3/b19-8+
InChIKeyXSCZEMDJPOCPMZ-UFWORHAWSA-N
XLogP5.86
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.86
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 (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide with MolForge

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Related Compounds

6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide
CID 146325881
6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile
CID 118665171
6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile
CID 157272733
4-acetyl-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-3-carboxamide
CID 145441090
2-[(8-cyano-3-methylquinolin-6-yl)methyl]-N-[(2Z)-3-fluoro-2-methylpenta-2,4-dienyl]pyridine-4-carboxamide
CID 145222381
(Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid
CID 135136339
6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
CID 159399810
2-methyl-5-(2-oxopropyl)pyridine-3-carboxylic acid
CID 174862227
2-tert-butyl-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-3-carbonitrile
CID 59848736
[6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate
CID 145222323
3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 163703459
N-[(3-cyanophenyl)methyl]-N,2-dimethylpyridine-3-carboxamide
CID 78950805

Frequently Asked Questions

What is the IUPAC name of (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide?
The IUPAC name of (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide (CID 146325879) is (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide.
What is the SMILES notation for (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide?
The canonical SMILES for (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide is C=C(/C=C(\C)Cc1cc(C#N)c2ncc(C)cc2c1)C(=O)N(C)Cc1cnc(C)c(C(=C)C)c1.
What is the InChIKey of (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide?
The InChIKey is XSCZEMDJPOCPMZ-UFWORHAWSA-N. The full InChI is InChI=1S/C29H30N4O/c1-18(2)27-13-24(16-31-22(27)6)17-33(7)29(34)21(5)8-19(3)9-23-11-25-10-20(4)15-32-28(25)26(12-23)14-30/h8,10-13,15-16H,1,5,9,17H2,2-4,6-7H3/b19-8+.
What are the key properties of (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide?
(E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide has a molecular weight of 450.59 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(8-cyano-3-methylquinolin-6-yl)-N,4-dimethyl-2-methylidene-N-[(6-methyl-5-prop-1-en-2-yl-3-pyridinyl)methyl]pent-3-enamide is sourced from PubChem (CID 146325879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).