N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide

C29H32N4O4 — CID 175810939

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1c(-c2cccc(N3CCOCC3)c2)ccc(C)c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C29H32N4O4/c1-5-25(34)32-27-23(21-7-6-8-22(16-21)33-11-13-37-14-12-33)10-9-18(2)26(27)29(36)30-17-24-19(3)15-20(4)31-28(24)35/h5-10,15-16H,1,11-14,17H2,2-4H3,(H,30,36)(H,31,35)(H,32,34)
InChIKeyGGBXQCKEJCBIMM-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.86
Rot. Bonds7

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide (PubChem CID 175810939) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide
PubChem CID175810939
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1c(-c2cccc(N3CCOCC3)c2)ccc(C)c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C29H32N4O4/c1-5-25(34)32-27-23(21-7-6-8-22(16-21)33-11-13-37-14-12-33)10-9-18(2)26(27)29(36)30-17-24-19(3)15-20(4)31-28(24)35/h5-10,15-16H,1,11-14,17H2,2-4H3,(H,30,36)(H,31,35)(H,32,34)
InChIKeyGGBXQCKEJCBIMM-UHFFFAOYSA-N
XLogP3.86
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide
CID 177372449
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(prop-2-enoylamino)phenyl]benzamide
CID 175321045
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)anilino]benzamide
CID 153279469
4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one
CID 155535592
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 135280530
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide
CID 175094641
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(3,5-dimethylphenyl)-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide
CID 138733657
(6Z)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethenyl-6-ethylidene-3-methyl-2-(1-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 142300907
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-phenylimidazole-4-carboxamide
CID 41283014
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-6-morpholin-4-yl-3-phenyl-N'-prop-2-enoylcyclohexa-2,4-diene-1-carbohydrazide
CID 175093828
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
CID 172672238
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-propan-2-ylindole-3-carboxamide
CID 122186508

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide (CID 175810939) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1c(-c2cccc(N3CCOCC3)c2)ccc(C)c1C(=O)NCc1c(C)cc(C)[nH]c1=O.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide?
The InChIKey is GGBXQCKEJCBIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-5-25(34)32-27-23(21-7-6-8-22(16-21)33-11-13-37-14-12-33)10-9-18(2)26(27)29(36)30-17-24-19(3)15-20(4)31-28(24)35/h5-10,15-16H,1,11-14,17H2,2-4H3,(H,30,36)(H,31,35)(H,32,34).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide has a molecular weight of 500.60 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(3-morpholin-4-ylphenyl)-2-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 175810939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).