1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile

C31H33N3O3 — CID 70651286

IUPAC1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESC[C@@H](c1ccc(-c2ccc(C3(C#N)CC3)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C31H33N3O3/c1-22(23-9-11-24(12-10-23)27-14-13-26(19-33-27)30(21-32)15-16-30)34-18-17-31(37-28(34)35,20-29(2,3)36)25-7-5-4-6-8-25/h4-14,19,22,36H,15-18,20H2,1-3H3/t22-,31-/m0/s1
InChIKeyXSLYCNSKUVVQMN-UGDMGKLASA-N
MW495.62 g/mol
LogP6.26
Rot. Bonds7

About 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile

1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 70651286) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID70651286
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESC[C@@H](c1ccc(-c2ccc(C3(C#N)CC3)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C31H33N3O3/c1-22(23-9-11-24(12-10-23)27-14-13-26(19-33-27)30(21-32)15-16-30)34-18-17-31(37-28(34)35,20-29(2,3)36)25-7-5-4-6-8-25/h4-14,19,22,36H,15-18,20H2,1-3H3/t22-,31-/m0/s1
InChIKeyXSLYCNSKUVVQMN-UGDMGKLASA-N
XLogP6.26
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile (CID 70651286) is 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile is C[C@@H](c1ccc(-c2ccc(C3(C#N)CC3)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is XSLYCNSKUVVQMN-UGDMGKLASA-N. The full InChI is InChI=1S/C31H33N3O3/c1-22(23-9-11-24(12-10-23)27-14-13-26(19-33-27)30(21-32)15-16-30)34-18-17-31(37-28(34)35,20-29(2,3)36)25-7-5-4-6-8-25/h4-14,19,22,36H,15-18,20H2,1-3H3/t22-,31-/m0/s1.
What are the key properties of 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 495.62 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 70651286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).