[1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate

C31H42N6O5 — CID 70061858

IUPAC[1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(NCc4ccccc4)n3)CC2)CC1
InChIInChI=1S/C31H42N6O5/c1-2-40-31(39)41-24-14-19-35(20-15-24)25-9-6-10-26-28(25)42-30(38)37(26)23-12-17-36(18-13-23)27-11-16-32-29(34-27)33-21-22-7-4-3-5-8-22/h3-5,7-8,11,16,23-26,28H,2,6,9-10,12-15,17-21H2,1H3,(H,32,33,34)
InChIKeyJADIYOQOFMSORO-UHFFFAOYSA-N
MW578.71 g/mol
LogP4.44
Rot. Bonds8

About [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate

[1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate (PubChem CID 70061858) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate
PubChem CID70061858
Molecular FormulaC31H42N6O5
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Name[1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(NCc4ccccc4)n3)CC2)CC1
InChIInChI=1S/C31H42N6O5/c1-2-40-31(39)41-24-14-19-35(20-15-24)25-9-6-10-26-28(25)42-30(38)37(26)23-12-17-36(18-13-23)27-11-16-32-29(34-27)33-21-22-7-4-3-5-8-22/h3-5,7-8,11,16,23-26,28H,2,6,9-10,12-15,17-21H2,1H3,(H,32,33,34)
InChIKeyJADIYOQOFMSORO-UHFFFAOYSA-N
XLogP4.44
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate with MolForge

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Related Compounds

[1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
CID 57266976
1-[3-[1-[2-(cyclohexylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
CID 70062395
[1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate
CID 67621716
2-[1-[3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl]acetic acid
CID 142638200
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193922
3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 70062541
furan-2-yl-[4-[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112890442
N-[(4-methylphenyl)methyl]-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112885070
(3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 167953082
4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888503
[1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
CID 57117079
1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193957

Frequently Asked Questions

What is the IUPAC name of [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate?
The IUPAC name of [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate (CID 70061858) is [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate.
What is the SMILES notation for [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate?
The canonical SMILES for [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate is CCOC(=O)OC1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(NCc4ccccc4)n3)CC2)CC1.
What is the InChIKey of [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate?
The InChIKey is JADIYOQOFMSORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-2-40-31(39)41-24-14-19-35(20-15-24)25-9-6-10-26-28(25)42-30(38)37(26)23-12-17-36(18-13-23)27-11-16-32-29(34-27)33-21-22-7-4-3-5-8-22/h3-5,7-8,11,16,23-26,28H,2,6,9-10,12-15,17-21H2,1H3,(H,32,33,34).
What are the key properties of [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate?
[1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate has a molecular weight of 578.71 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate is sourced from PubChem (CID 70061858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).