methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate

C24H29N3O4 — CID 157409213

IUPACmethyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate
SMILESC=CCC(NC)c1cc(-c2ccc(CC(=O)OC)cc2NC(=O)C(C)C=C)cc(=O)[nH]1
InChIInChI=1S/C24H29N3O4/c1-6-8-19(25-4)21-13-17(14-22(28)26-21)18-10-9-16(12-23(29)31-5)11-20(18)27-24(30)15(3)7-2/h6-7,9-11,13-15,19,25H,1-2,8,12H2,3-5H3,(H,26,28)(H,27,30)
InChIKeyBEXDZOWYFUETAN-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.35
Rot. Bonds10

About methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate

methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate (PubChem CID 157409213) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate
PubChem CID157409213
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namemethyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate
SMILESC=CCC(NC)c1cc(-c2ccc(CC(=O)OC)cc2NC(=O)C(C)C=C)cc(=O)[nH]1
InChIInChI=1S/C24H29N3O4/c1-6-8-19(25-4)21-13-17(14-22(28)26-21)18-10-9-16(12-23(29)31-5)11-20(18)27-24(30)15(3)7-2/h6-7,9-11,13-15,19,25H,1-2,8,12H2,3-5H3,(H,26,28)(H,27,30)
InChIKeyBEXDZOWYFUETAN-UHFFFAOYSA-N
XLogP3.35
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydroxyazanide;[4-[4-(2-methoxy-2-oxoethyl)-2-(2-methylbut-3-enoylamino)phenyl]-6-[1-(methylamino)but-3-enyl]-2-pyridinyl] 2-methylbut-3-enoate;methyl 2-[3-amino-4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]acetate;methyl 2-(14-amino-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl)acetate;methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate;methyl 2-[10-methyl-14-(methylamino)-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,11,15(19)-hexaen-5-yl]acetate;methyl 2-[10-methyl-14-(methylamino)-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate;2-methylpropoxycarbonyl 2-methylbut-3-enoate;molecular hydrogen
CID 157409208
methyl 2-[3-amino-4-[2-methoxy-6-[(2S)-pent-4-en-2-yl]-4-pyridinyl]phenyl]acetate
CID 159826896
methyl N-[2-[[(2R)-2-methylbut-3-enoyl]amino]phenyl]carbamate
CID 175694319
1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate
CID 174999472
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate
CID 135256311
1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
CID 146371710
1-[2-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-4-pyridinyl]but-3-enylcarbamic acid
CID 146371674
1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid
CID 146371675
methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate (CID 157409213) is methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate is C=CCC(NC)c1cc(-c2ccc(CC(=O)OC)cc2NC(=O)C(C)C=C)cc(=O)[nH]1.
What is the InChIKey of methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate?
The InChIKey is BEXDZOWYFUETAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-6-8-19(25-4)21-13-17(14-22(28)26-21)18-10-9-16(12-23(29)31-5)11-20(18)27-24(30)15(3)7-2/h6-7,9-11,13-15,19,25H,1-2,8,12H2,3-5H3,(H,26,28)(H,27,30).
What are the key properties of methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate?
methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate has a molecular weight of 423.51 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate is sourced from PubChem (CID 157409213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).