2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate

C33H39N3O5 — CID 134605980

IUPAC2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate
SMILESCC(C)CC(C)(C)OC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C33H39N3O5/c1-24(2)21-33(3,4)41-32(38)39-23-36-29-15-9-14-28(30(29)40-31(36)37)35-18-16-34(17-19-35)22-25-10-8-13-27(20-25)26-11-6-5-7-12-26/h5-15,20,24H,16-19,21-23H2,1-4H3
InChIKeyXWKZVHNMQQJHHX-UHFFFAOYSA-N
MW557.69 g/mol
LogP6.52
Rot. Bonds9

About 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate

2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate (PubChem CID 134605980) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate.

Molecular Properties

Compound Name2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate
PubChem CID134605980
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Name2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate
SMILESCC(C)CC(C)(C)OC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C33H39N3O5/c1-24(2)21-33(3,4)41-32(38)39-23-36-29-15-9-14-28(30(29)40-31(36)37)35-18-16-34(17-19-35)22-25-10-8-13-27(20-25)26-11-6-5-7-12-26/h5-15,20,24H,16-19,21-23H2,1-4H3
InChIKeyXWKZVHNMQQJHHX-UHFFFAOYSA-N
XLogP6.52
TPSA77.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate with MolForge

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Related Compounds

[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate
CID 134599405
3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane
CID 160831284
3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
CID 56597025
3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
CID 123607899
4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 90838341
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504
[2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate
CID 90956767
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 171675493
tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675527

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate?
The IUPAC name of 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate (CID 134605980) is 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate.
What is the SMILES notation for 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate?
The canonical SMILES for 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate is CC(C)CC(C)(C)OC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.
What is the InChIKey of 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate?
The InChIKey is XWKZVHNMQQJHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-24(2)21-33(3,4)41-32(38)39-23-36-29-15-9-14-28(30(29)40-31(36)37)35-18-16-34(17-19-35)22-25-10-8-13-27(20-25)26-11-6-5-7-12-26/h5-15,20,24H,16-19,21-23H2,1-4H3.
What are the key properties of 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate?
2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate has a molecular weight of 557.69 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate is sourced from PubChem (CID 134605980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).