6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one

C27H35N3O3 — CID 45101359

IUPAC6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)C1(CC(C)(C)O)CCN([C@@H](C)c2ccc(-c3ccc4c(c3)ncn4C)cc2)C(=O)O1
InChIInChI=1S/C27H35N3O3/c1-18(2)27(16-26(4,5)32)13-14-30(25(31)33-27)19(3)20-7-9-21(10-8-20)22-11-12-24-23(15-22)28-17-29(24)6/h7-12,15,17-19,32H,13-14,16H2,1-6H3/t19-,27?/m0/s1
InChIKeyPMUWMENTEHIHMG-JDEXWRGDSA-N
MW449.60 g/mol
LogP5.70
Rot. Bonds6

About 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one

6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one (PubChem CID 45101359) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
PubChem CID45101359
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)C1(CC(C)(C)O)CCN([C@@H](C)c2ccc(-c3ccc4c(c3)ncn4C)cc2)C(=O)O1
InChIInChI=1S/C27H35N3O3/c1-18(2)27(16-26(4,5)32)13-14-30(25(31)33-27)19(3)20-7-9-21(10-8-20)22-11-12-24-23(15-22)28-17-29(24)6/h7-12,15,17-19,32H,13-14,16H2,1-6H3/t19-,27?/m0/s1
InChIKeyPMUWMENTEHIHMG-JDEXWRGDSA-N
XLogP5.70
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one?
The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one (CID 45101359) is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one is CC(C)C1(CC(C)(C)O)CCN([C@@H](C)c2ccc(-c3ccc4c(c3)ncn4C)cc2)C(=O)O1.
What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one?
The InChIKey is PMUWMENTEHIHMG-JDEXWRGDSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18(2)27(16-26(4,5)32)13-14-30(25(31)33-27)19(3)20-7-9-21(10-8-20)22-11-12-24-23(15-22)28-17-29(24)6/h7-12,15,17-19,32H,13-14,16H2,1-6H3/t19-,27?/m0/s1.
What are the key properties of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one?
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one has a molecular weight of 449.60 g/mol, XLogP of 5.70, 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-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 45101359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).