3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide

C30H31N5O3 — CID 67696713

IUPAC3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide
SMILESCc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(N)nc4)c3C)c2n1
InChIInChI=1S/C30H31N5O3/c1-19-8-13-25(35(4)29(37)17-33-28(36)15-11-22-10-14-27(31)32-16-22)21(3)24(19)18-38-26-7-5-6-23-12-9-20(2)34-30(23)26/h5-16H,17-18H2,1-4H3,(H2,31,32)(H,33,36)
InChIKeyGAEJMVAENVKOOY-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.51
Rot. Bonds8

About 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide (PubChem CID 67696713) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide
PubChem CID67696713
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide
SMILESCc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(N)nc4)c3C)c2n1
InChIInChI=1S/C30H31N5O3/c1-19-8-13-25(35(4)29(37)17-33-28(36)15-11-22-10-14-27(31)32-16-22)21(3)24(19)18-38-26-7-5-6-23-12-9-20(2)34-30(23)26/h5-16H,17-18H2,1-4H3,(H2,31,32)(H,33,36)
InChIKeyGAEJMVAENVKOOY-UHFFFAOYSA-N
XLogP4.51
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide
CID 67609590
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide
CID 67770771
N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
CID 19603311
(E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
CID 19603289
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride
CID 22112935
N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride
CID 70180718
(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
CID 67696527
(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide
CID 19603520
4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride
CID 45262274
3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate
CID 70032698
8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide
CID 54467450
N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride
CID 70180688

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide (CID 67696713) is 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide is Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(N)nc4)c3C)c2n1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide?
The InChIKey is GAEJMVAENVKOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-19-8-13-25(35(4)29(37)17-33-28(36)15-11-22-10-14-27(31)32-16-22)21(3)24(19)18-38-26-7-5-6-23-12-9-20(2)34-30(23)26/h5-16H,17-18H2,1-4H3,(H2,31,32)(H,33,36).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide has a molecular weight of 509.61 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide is sourced from PubChem (CID 67696713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).