3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C30H34N2O4 — CID 68759408

IUPAC3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCn1ccc(-c2ccc(C(C3CC3)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIInChI=1S/C30H34N2O4/c1-29(2,35)20-30(25-7-5-4-6-8-25)16-18-32(28(34)36-30)27(23-13-14-23)22-11-9-21(10-12-22)24-15-17-31(3)26(33)19-24/h4-12,15,17,19,23,27,35H,13-14,16,18,20H2,1-3H3
InChIKeyYPCLAURHOHRWII-UHFFFAOYSA-N
MW486.61 g/mol
LogP5.40
Rot. Bonds7

About 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 68759408) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID68759408
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCn1ccc(-c2ccc(C(C3CC3)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIInChI=1S/C30H34N2O4/c1-29(2,35)20-30(25-7-5-4-6-8-25)16-18-32(28(34)36-30)27(23-13-14-23)22-11-9-21(10-12-22)24-15-17-31(3)26(33)19-24/h4-12,15,17,19,23,27,35H,13-14,16,18,20H2,1-3H3
InChIKeyYPCLAURHOHRWII-UHFFFAOYSA-N
XLogP5.40
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 68759408) is 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is Cn1ccc(-c2ccc(C(C3CC3)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O.
What is the InChIKey of 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is YPCLAURHOHRWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-29(2,35)20-30(25-7-5-4-6-8-25)16-18-32(28(34)36-30)27(23-13-14-23)22-11-9-21(10-12-22)24-15-17-31(3)26(33)19-24/h4-12,15,17,19,23,27,35H,13-14,16,18,20H2,1-3H3.
What are the key properties of 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 486.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 68759408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).