N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide

C28H34N6O3 — CID 175094641

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide
SMILESC=CC(N)=O.Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCNCC4)nc3)ccc2C)c(=O)[nH]1
InChIInChI=1S/C25H29N5O2.C3H5NO/c1-16-4-5-19(20-6-7-23(27-14-20)30-10-8-26-9-11-30)13-21(16)24(31)28-15-22-17(2)12-18(3)29-25(22)32;1-2-3(4)5/h4-7,12-14,26H,8-11,15H2,1-3H3,(H,28,31)(H,29,32);2H,1H2,(H2,4,5)
InChIKeyOLXTWQUSGIGELQ-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.36
Rot. Bonds6

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide (PubChem CID 175094641) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide
PubChem CID175094641
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide
SMILESC=CC(N)=O.Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCNCC4)nc3)ccc2C)c(=O)[nH]1
InChIInChI=1S/C25H29N5O2.C3H5NO/c1-16-4-5-19(20-6-7-23(27-14-20)30-10-8-26-9-11-30)13-21(16)24(31)28-15-22-17(2)12-18(3)29-25(22)32;1-2-3(4)5/h4-7,12-14,26H,8-11,15H2,1-3H3,(H,28,31)(H,29,32);2H,1H2,(H2,4,5)
InChIKeyOLXTWQUSGIGELQ-UHFFFAOYSA-N
XLogP2.36
TPSA133.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide?
The IUPAC name of 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) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide is C=CC(N)=O.Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCNCC4)nc3)ccc2C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide?
The InChIKey is OLXTWQUSGIGELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.C3H5NO/c1-16-4-5-19(20-6-7-23(27-14-20)30-10-8-26-9-11-30)13-21(16)24(31)28-15-22-17(2)12-18(3)29-25(22)32;1-2-3(4)5/h4-7,12-14,26H,8-11,15H2,1-3H3,(H,28,31)(H,29,32);2H,1H2,(H2,4,5).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide has a molecular weight of 502.62 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;prop-2-enamide is sourced from PubChem (CID 175094641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).