6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C33H45N3O4 — CID 70927635

IUPAC6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(C2CCN(C(=O)C3CCCN3C)CC2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C33H45N3O4/c1-24(36-22-18-33(40-31(36)38,23-32(2,3)39)28-9-6-5-7-10-28)25-12-14-26(15-13-25)27-16-20-35(21-17-27)30(37)29-11-8-19-34(29)4/h5-7,9-10,12-15,24,27,29,39H,8,11,16-23H2,1-4H3/t24-,29?,33?/m0/s1
InChIKeyFODUYDZCXLFGFO-CQTOOGAQSA-N
MW547.74 g/mol
LogP5.45
Rot. Bonds7

About 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 70927635) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID70927635
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(C2CCN(C(=O)C3CCCN3C)CC2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C33H45N3O4/c1-24(36-22-18-33(40-31(36)38,23-32(2,3)39)28-9-6-5-7-10-28)25-12-14-26(15-13-25)27-16-20-35(21-17-27)30(37)29-11-8-19-34(29)4/h5-7,9-10,12-15,24,27,29,39H,8,11,16-23H2,1-4H3/t24-,29?,33?/m0/s1
InChIKeyFODUYDZCXLFGFO-CQTOOGAQSA-N
XLogP5.45
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 70927635) is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(C2CCN(C(=O)C3CCCN3C)CC2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is FODUYDZCXLFGFO-CQTOOGAQSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-24(36-22-18-33(40-31(36)38,23-32(2,3)39)28-9-6-5-7-10-28)25-12-14-26(15-13-25)27-16-20-35(21-17-27)30(37)29-11-8-19-34(29)4/h5-7,9-10,12-15,24,27,29,39H,8,11,16-23H2,1-4H3/t24-,29?,33?/m0/s1.
What are the key properties of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 547.74 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 70927635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).