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

C35H47N5O3 — CID 156626813

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(CC3CCN(C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C35H47N5O3/c1-6-40(30-11-15-43-16-12-30)33-20-28(27-7-8-29(36-21-27)18-26-9-13-39(5)14-10-26)19-31(25(33)4)34(41)37-22-32-23(2)17-24(3)38-35(32)42/h7-8,17,19-21,26,30H,6,9-16,18,22H2,1-5H3,(H,37,41)(H,38,42)
InChIKeyKRQLXZRKCCQBCW-UHFFFAOYSA-N
MW585.79 g/mol
LogP5.18
Rot. Bonds9

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide (PubChem CID 156626813) has the molecular formula C35H47N5O3 and a molecular weight of 585.79 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-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide
PubChem CID156626813
Molecular FormulaC35H47N5O3
Molecular Weight585.79 g/mol
Exact Mass585.37
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(CC3CCN(C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C35H47N5O3/c1-6-40(30-11-15-43-16-12-30)33-20-28(27-7-8-29(36-21-27)18-26-9-13-39(5)14-10-26)19-31(25(33)4)34(41)37-22-32-23(2)17-24(3)38-35(32)42/h7-8,17,19-21,26,30H,6,9-16,18,22H2,1-5H3,(H,37,41)(H,38,42)
InChIKeyKRQLXZRKCCQBCW-UHFFFAOYSA-N
XLogP5.18
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide with MolForge

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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-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]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-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide (CID 156626813) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]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-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]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-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide is CCN(c1cc(-c2ccc(CC3CCN(C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
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-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide?
The InChIKey is KRQLXZRKCCQBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O3/c1-6-40(30-11-15-43-16-12-30)33-20-28(27-7-8-29(36-21-27)18-26-9-13-39(5)14-10-26)19-31(25(33)4)34(41)37-22-32-23(2)17-24(3)38-35(32)42/h7-8,17,19-21,26,30H,6,9-16,18,22H2,1-5H3,(H,37,41)(H,38,42).
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-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide has a molecular weight of 585.79 g/mol, XLogP of 5.18, 9 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(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 156626813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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