4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one

C31H32ClN3O7 — CID 153113058

IUPAC4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one
SMILESCCC(=O)c1ccc(CC(=O)C(CC2COCCO2)n2cc(OC)c(-c3cc(Cl)ccc3C3=NOCC3)cc2=O)cn1
InChIInChI=1S/C31H32ClN3O7/c1-3-28(36)26-7-4-19(16-33-26)12-29(37)27(14-21-18-40-10-11-41-21)35-17-30(39-2)24(15-31(35)38)23-13-20(32)5-6-22(23)25-8-9-42-34-25/h4-7,13,15-17,21,27H,3,8-12,14,18H2,1-2H3
InChIKeyVTHVXQUPKCNBKL-UHFFFAOYSA-N
MW594.06 g/mol
LogP4.45
Rot. Bonds11

About 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one

4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one (PubChem CID 153113058) has the molecular formula C31H32ClN3O7 and a molecular weight of 594.06 g/mol. Its IUPAC name is 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one
PubChem CID153113058
Molecular FormulaC31H32ClN3O7
Molecular Weight594.06 g/mol
Exact Mass593.19
IUPAC Name4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one
SMILESCCC(=O)c1ccc(CC(=O)C(CC2COCCO2)n2cc(OC)c(-c3cc(Cl)ccc3C3=NOCC3)cc2=O)cn1
InChIInChI=1S/C31H32ClN3O7/c1-3-28(36)26-7-4-19(16-33-26)12-29(37)27(14-21-18-40-10-11-41-21)35-17-30(39-2)24(15-31(35)38)23-13-20(32)5-6-22(23)25-8-9-42-34-25/h4-7,13,15-17,21,27H,3,8-12,14,18H2,1-2H3
InChIKeyVTHVXQUPKCNBKL-UHFFFAOYSA-N
XLogP4.45
TPSA118.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(4-Chlorophenyl)-2-propyl-3-(2-pyridin-2-ylethoxy)isoindol-1-one
CID 16090419
(S)-4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(pyridin-2-yl)propanamido)benzamide
CID 134323497
US10421742, Example 37
CID 135205449
US10421742, Example 34
CID 135205531
US10421742, Example 131
CID 135205781
US10421742, Example 135
CID 135205806
US10421742, Example 17
CID 135205954
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
CID 134323410
5-[[2-[4-(5-Chloro-4-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]pyridine-2-carboxamide
CID 137447769
5-[[2-[4-(5-Chloro-3-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]pyridine-2-carboxamide
CID 137447789
5-[[2-[4-(5-chloro-4-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-N-methylpyridine-2-carboxamide
CID 137447802
4-(2-Acetyl-5-chlorophenyl)-1-[1-(5-fluoro-3-pyridinyl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
CID 148219165

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one?
The IUPAC name of 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one (CID 153113058) is 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one.
What is the SMILES notation for 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one?
The canonical SMILES for 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one is CCC(=O)c1ccc(CC(=O)C(CC2COCCO2)n2cc(OC)c(-c3cc(Cl)ccc3C3=NOCC3)cc2=O)cn1.
What is the InChIKey of 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one?
The InChIKey is VTHVXQUPKCNBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O7/c1-3-28(36)26-7-4-19(16-33-26)12-29(37)27(14-21-18-40-10-11-41-21)35-17-30(39-2)24(15-31(35)38)23-13-20(32)5-6-22(23)25-8-9-42-34-25/h4-7,13,15-17,21,27H,3,8-12,14,18H2,1-2H3.
What are the key properties of 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one?
4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one has a molecular weight of 594.06 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one is sourced from PubChem (CID 153113058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).