N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide

C33H40N4O4 — CID 167312367

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide
SMILESC=CC(=O)Nc1ccc(C)c(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIInChI=1S/C33H40N4O4/c1-7-31(38)36-25-10-9-20(3)27(18-25)24-16-28(32(39)34-19-29-21(4)15-22(5)35-33(29)40)23(6)30(17-24)37(8-2)26-11-13-41-14-12-26/h7,9-10,15-18,26H,1,8,11-14,19H2,2-6H3,(H,34,39)(H,35,40)(H,36,38)
InChIKeyQKOGMESAENVJHH-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.34
Rot. Bonds9

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide (PubChem CID 167312367) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide
PubChem CID167312367
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide
SMILESC=CC(=O)Nc1ccc(C)c(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIInChI=1S/C33H40N4O4/c1-7-31(38)36-25-10-9-20(3)27(18-25)24-16-28(32(39)34-19-29-21(4)15-22(5)35-33(29)40)23(6)30(17-24)37(8-2)26-11-13-41-14-12-26/h7,9-10,15-18,26H,1,8,11-14,19H2,2-6H3,(H,34,39)(H,35,40)(H,36,38)
InChIKeyQKOGMESAENVJHH-UHFFFAOYSA-N
XLogP5.34
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide (CID 167312367) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide is C=CC(=O)Nc1ccc(C)c(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide?
The InChIKey is QKOGMESAENVJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-7-31(38)36-25-10-9-20(3)27(18-25)24-16-28(32(39)34-19-29-21(4)15-22(5)35-33(29)40)23(6)30(17-24)37(8-2)26-11-13-41-14-12-26/h7,9-10,15-18,26H,1,8,11-14,19H2,2-6H3,(H,34,39)(H,35,40)(H,36,38).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide has a molecular weight of 556.71 g/mol, XLogP of 5.34, 9 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]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-methyl-5-(prop-2-enoylamino)phenyl]benzamide is sourced from PubChem (CID 167312367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).