3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C35H50N4O3 — CID 138487201

IUPAC3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccc(COCOC)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C35H50N4O3/c1-8-39(32-15-13-31(14-16-32)38(5)6)34-19-29(28-11-9-27(10-12-28)22-42-23-41-7)18-30(26(34)4)20-36-21-33-24(2)17-25(3)37-35(33)40/h9-12,17-19,31-32,36H,8,13-16,20-23H2,1-7H3,(H,37,40)
InChIKeyUYCILESASFLSSX-UHFFFAOYSA-N
MW574.81 g/mol
LogP6.08
Rot. Bonds13

About 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 138487201) has the molecular formula C35H50N4O3 and a molecular weight of 574.81 g/mol. Its IUPAC name is 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID138487201
Molecular FormulaC35H50N4O3
Molecular Weight574.81 g/mol
Exact Mass574.39
IUPAC Name3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccc(COCOC)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C35H50N4O3/c1-8-39(32-15-13-31(14-16-32)38(5)6)34-19-29(28-11-9-27(10-12-28)22-42-23-41-7)18-30(26(34)4)20-36-21-33-24(2)17-25(3)37-35(33)40/h9-12,17-19,31-32,36H,8,13-16,20-23H2,1-7H3,(H,37,40)
InChIKeyUYCILESASFLSSX-UHFFFAOYSA-N
XLogP6.08
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 138487201) is 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(-c2ccc(COCOC)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is UYCILESASFLSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O3/c1-8-39(32-15-13-31(14-16-32)38(5)6)34-19-29(28-11-9-27(10-12-28)22-42-23-41-7)18-30(26(34)4)20-36-21-33-24(2)17-25(3)37-35(33)40/h9-12,17-19,31-32,36H,8,13-16,20-23H2,1-7H3,(H,37,40).
What are the key properties of 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 574.81 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(methoxymethoxymethyl)phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 138487201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).