(6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one

C24H32N2O4 — CID 59635731

IUPAC(6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@]1(CCCO)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1
InChIInChI=1S/C24H32N2O4/c1-17(2)24(11-5-15-27)12-14-26(23(29)30-24)18(3)19-6-8-20(9-7-19)21-10-13-25(4)22(28)16-21/h6-10,13,16-18,27H,5,11-12,14-15H2,1-4H3/t18-,24-/m0/s1
InChIKeyBLIKXDAKWNGQNT-UUOWRZLLSA-N
MW412.53 g/mol
LogP4.12
Rot. Bonds7

About (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one

(6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one (PubChem CID 59635731) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
PubChem CID59635731
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@]1(CCCO)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1
InChIInChI=1S/C24H32N2O4/c1-17(2)24(11-5-15-27)12-14-26(23(29)30-24)18(3)19-6-8-20(9-7-19)21-10-13-25(4)22(28)16-21/h6-10,13,16-18,27H,5,11-12,14-15H2,1-4H3/t18-,24-/m0/s1
InChIKeyBLIKXDAKWNGQNT-UUOWRZLLSA-N
XLogP4.12
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one (CID 59635731) is (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one is CC(C)[C@]1(CCCO)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1.
What is the InChIKey of (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one?
The InChIKey is BLIKXDAKWNGQNT-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-17(2)24(11-5-15-27)12-14-26(23(29)30-24)18(3)19-6-8-20(9-7-19)21-10-13-25(4)22(28)16-21/h6-10,13,16-18,27H,5,11-12,14-15H2,1-4H3/t18-,24-/m0/s1.
What are the key properties of (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one?
(6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one has a molecular weight of 412.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 59635731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).