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

C29H34N2O3 — CID 58109729

IUPAC(6S)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C29H34N2O3/c1-20-17-25(18-21(2)30-20)24-13-11-23(12-14-24)22(3)31-16-15-29(34-27(31)32,19-28(4,5)33)26-9-7-6-8-10-26/h6-14,17-18,22,33H,15-16,19H2,1-5H3/t22-,29-/m0/s1
InChIKeyPMPLXPJAASTSAN-ZTOMLWHTSA-N
MW458.60 g/mol
LogP6.33
Rot. Bonds6

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

(6S)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58109729) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2,6-dimethyl-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-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID58109729
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(6S)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C29H34N2O3/c1-20-17-25(18-21(2)30-20)24-13-11-23(12-14-24)22(3)31-16-15-29(34-27(31)32,19-28(4,5)33)26-9-7-6-8-10-26/h6-14,17-18,22,33H,15-16,19H2,1-5H3/t22-,29-/m0/s1
InChIKeyPMPLXPJAASTSAN-ZTOMLWHTSA-N
XLogP6.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2,6-dimethyl-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-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 58109729) is (6S)-3-[(1S)-1-[4-(2,6-dimethyl-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-(2,6-dimethyl-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-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is Cc1cc(-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-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is PMPLXPJAASTSAN-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-20-17-25(18-21(2)30-20)24-13-11-23(12-14-24)22(3)31-16-15-29(34-27(31)32,19-28(4,5)33)26-9-7-6-8-10-26/h6-14,17-18,22,33H,15-16,19H2,1-5H3/t22-,29-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 458.60 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).