(6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C30H36N2O4 — CID 42605830

IUPAC(6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCCOc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C30H36N2O4/c1-6-35-27-19-25(18-21(2)31-27)24-14-12-23(13-15-24)22(3)32-17-16-30(36-28(32)33,20-29(4,5)34)26-10-8-7-9-11-26/h7-15,18-19,22,34H,6,16-17,20H2,1-5H3/t22-,30-/m0/s1
InChIKeyAEPHUWNFKFUOKD-CHJDUVSTSA-N
MW488.63 g/mol
LogP6.42
Rot. Bonds8

About (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 42605830) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID42605830
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCCOc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C30H36N2O4/c1-6-35-27-19-25(18-21(2)31-27)24-14-12-23(13-15-24)22(3)32-17-16-30(36-28(32)33,20-29(4,5)34)26-10-8-7-9-11-26/h7-15,18-19,22,34H,6,16-17,20H2,1-5H3/t22-,30-/m0/s1
InChIKeyAEPHUWNFKFUOKD-CHJDUVSTSA-N
XLogP6.42
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 42605830) is (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is CCOc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(C)n1.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is AEPHUWNFKFUOKD-CHJDUVSTSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-6-35-27-19-25(18-21(2)31-27)24-14-12-23(13-15-24)22(3)32-17-16-30(36-28(32)33,20-29(4,5)34)26-10-8-7-9-11-26/h7-15,18-19,22,34H,6,16-17,20H2,1-5H3/t22-,30-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 488.63 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 42605830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).