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

C28H31IN2O4 — CID 67029188

IUPAC6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCn1ccc(-c2ccc([C@](C)(I)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIInChI=1S/C28H31IN2O4/c1-26(2,34)19-28(23-8-6-5-7-9-23)15-17-31(25(33)35-28)27(3,29)22-12-10-20(11-13-22)21-14-16-30(4)24(32)18-21/h5-14,16,18,34H,15,17,19H2,1-4H3/t27-,28?/m1/s1
InChIKeyRODPPSJGSBYVON-QXPUDEPPSA-N
MW586.47 g/mol
LogP5.56
Rot. Bonds6

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

6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 67029188) has the molecular formula C28H31IN2O4 and a molecular weight of 586.47 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID67029188
Molecular FormulaC28H31IN2O4
Molecular Weight586.47 g/mol
Exact Mass586.13
IUPAC Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCn1ccc(-c2ccc([C@](C)(I)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIInChI=1S/C28H31IN2O4/c1-26(2,34)19-28(23-8-6-5-7-9-23)15-17-31(25(33)35-28)27(3,29)22-12-10-20(11-13-22)21-14-16-30(4)24(32)18-21/h5-14,16,18,34H,15,17,19H2,1-4H3/t27-,28?/m1/s1
InChIKeyRODPPSJGSBYVON-QXPUDEPPSA-N
XLogP5.56
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 67029188) is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is Cn1ccc(-c2ccc([C@](C)(I)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O.
What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is RODPPSJGSBYVON-QXPUDEPPSA-N. The full InChI is InChI=1S/C28H31IN2O4/c1-26(2,34)19-28(23-8-6-5-7-9-23)15-17-31(25(33)35-28)27(3,29)22-12-10-20(11-13-22)21-14-16-30(4)24(32)18-21/h5-14,16,18,34H,15,17,19H2,1-4H3/t27-,28?/m1/s1.
What are the key properties of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 586.47 g/mol, XLogP of 5.56, 6 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-iodo-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 67029188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).