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

C37H47N5O4 — CID 135280340

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESC=CC(=O)N1CCC(N(CC)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
InChIInChI=1S/C37H47N5O4/c1-6-35(43)41-14-12-31(13-15-41)42(7-2)34-22-30(29-10-8-28(9-11-29)24-40-16-18-46-19-17-40)21-32(27(34)5)36(44)38-23-33-25(3)20-26(4)39-37(33)45/h6,8-11,20-22,31H,1,7,12-19,23-24H2,2-5H3,(H,38,44)(H,39,45)
InChIKeyKJGZLPUGMUJCBD-UHFFFAOYSA-N
MW625.81 g/mol
LogP4.73
Rot. Bonds10

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 135280340) has the molecular formula C37H47N5O4 and a molecular weight of 625.81 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
PubChem CID135280340
Molecular FormulaC37H47N5O4
Molecular Weight625.81 g/mol
Exact Mass625.36
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESC=CC(=O)N1CCC(N(CC)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
InChIInChI=1S/C37H47N5O4/c1-6-35(43)41-14-12-31(13-15-41)42(7-2)34-22-30(29-10-8-28(9-11-29)24-40-16-18-46-19-17-40)21-32(27(34)5)36(44)38-23-33-25(3)20-26(4)39-37(33)45/h6,8-11,20-22,31H,1,7,12-19,23-24H2,2-5H3,(H,38,44)(H,39,45)
InChIKeyKJGZLPUGMUJCBD-UHFFFAOYSA-N
XLogP4.73
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.81
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 135280340) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is C=CC(=O)N1CCC(N(CC)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is KJGZLPUGMUJCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4/c1-6-35(43)41-14-12-31(13-15-41)42(7-2)34-22-30(29-10-8-28(9-11-29)24-40-16-18-46-19-17-40)21-32(27(34)5)36(44)38-23-33-25(3)20-26(4)39-37(33)45/h6,8-11,20-22,31H,1,7,12-19,23-24H2,2-5H3,(H,38,44)(H,39,45).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 625.81 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 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]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 135280340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).