(6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one

C28H32N2O3 — CID 58109712

IUPAC(6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C28H32N2O3/c1-20-18-25(19-21(2)29-20)24-12-10-23(11-13-24)22(3)30-16-15-28(14-7-17-31,33-27(30)32)26-8-5-4-6-9-26/h4-6,8-13,18-19,22,31H,7,14-17H2,1-3H3/t22-,28+/m0/s1
InChIKeyFFEKCOLWYTZFSP-RBISFHTESA-N
MW444.58 g/mol
LogP5.94
Rot. Bonds7

About (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58109712) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID58109712
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name(6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C28H32N2O3/c1-20-18-25(19-21(2)29-20)24-12-10-23(11-13-24)22(3)30-16-15-28(14-7-17-31,33-27(30)32)26-8-5-4-6-9-26/h4-6,8-13,18-19,22,31H,7,14-17H2,1-3H3/t22-,28+/m0/s1
InChIKeyFFEKCOLWYTZFSP-RBISFHTESA-N
XLogP5.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (CID 58109712) is (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is Cc1cc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cc(C)n1.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is FFEKCOLWYTZFSP-RBISFHTESA-N. The full InChI is InChI=1S/C28H32N2O3/c1-20-18-25(19-21(2)29-20)24-12-10-23(11-13-24)22(3)30-16-15-28(14-7-17-31,33-27(30)32)26-8-5-4-6-9-26/h4-6,8-13,18-19,22,31H,7,14-17H2,1-3H3/t22-,28+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 444.58 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).