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

C27H30N2O4 — CID 58109398

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

(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58109398) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 58109398
• Molecular Formula: C27H30N2O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
• SMILES: COc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cn1
• InChI: InChI=1S/C27H30N2O4/c1-20(21-9-11-22(12-10-21)23-13-14-25(32-2)28-19-23)29-17-16-27(15-6-18-30,33-26(29)31)24-7-4-3-5-8-24/h3-5,7-14,19-20,30H,6,15-18H2,1-2H3/t20-,27+/m0/s1
• InChIKey: KTAMXUVMJGARMG-CCLHPLFOSA-N
• XLogP: 5.33
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?

The IUPAC name of (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 58109398) is (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

What is the SMILES notation for (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?

The canonical SMILES for (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is COc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cn1.

What is the InChIKey of (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?

The InChIKey is KTAMXUVMJGARMG-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-20(21-9-11-22(12-10-21)23-13-14-25(32-2)28-19-23)29-17-16-27(15-6-18-30,33-26(29)31)24-7-4-3-5-8-24/h3-5,7-14,19-20,30H,6,15-18H2,1-2H3/t20-,27+/m0/s1.

What are the key properties of (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?

(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 446.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).