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

C23H34N6O4 — CID 142638200

IUPAC2-[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
SMILESNc1nccc(N2CCC(N3C(=O)OC4C(N5CCC(CC(=O)O)CC5)CCCC43)CC2)n1
InChIInChI=1S/C23H34N6O4/c24-22-25-9-4-19(26-22)28-12-7-16(8-13-28)29-18-3-1-2-17(21(18)33-23(29)32)27-10-5-15(6-11-27)14-20(30)31/h4,9,15-18,21H,1-3,5-8,10-14H2,(H,30,31)(H2,24,25,26)
InChIKeyRXBMVMUEKLWQMX-UHFFFAOYSA-N
MW458.56 g/mol
LogP1.96
Rot. Bonds5

About 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

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 (PubChem CID 142638200) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID142638200
Molecular FormulaC23H34N6O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name2-[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
SMILESNc1nccc(N2CCC(N3C(=O)OC4C(N5CCC(CC(=O)O)CC5)CCCC43)CC2)n1
InChIInChI=1S/C23H34N6O4/c24-22-25-9-4-19(26-22)28-12-7-16(8-13-28)29-18-3-1-2-17(21(18)33-23(29)32)27-10-5-15(6-11-27)14-20(30)31/h4,9,15-18,21H,1-3,5-8,10-14H2,(H,30,31)(H2,24,25,26)
InChIKeyRXBMVMUEKLWQMX-UHFFFAOYSA-N
XLogP1.96
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[[3-[1-[2-[(Z)-1-aminoethylideneamino]pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
CID 21833548
1-[[3-[1-[2-(Diaminomethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
CID 21833576
1-[[2-Oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
CID 21833593
1-[[2-Oxo-3-[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
CID 21833612
1-[[2-Oxo-3-(1-pyrimidin-4-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
CID 21833619
1-[[3-[1-(2-Aminopyrimidin-4-yl)piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
CID 21833646
1-[[3-[1-(2-Aminopyrimidin-4-yl)piperidin-4-yl]-4-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
CID 21833651
1-[[3-[1-[2-(1-Aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
CID 54020103
1-[[3-[1-(2-Aminopyrimidin-4-yl)piperidin-4-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl]piperidine-4-carboxylic acid
CID 54184391
7-Piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 54273326
1-[[3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-2-oxo-4,5,6,7-tetrahydro-3aH-1,3-benzoxazol-7a-yl]methyl]piperidine-4-carboxylic acid
CID 57058512
[1-[2-Oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-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 57107565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nccc(N2CCC(N3C(=O)OC4C(N5CCC(CC(=O)O)CC5)CCCC43)CC2)n1.
What is the InChIKey of 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?
The InChIKey is RXBMVMUEKLWQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4/c24-22-25-9-4-19(26-22)28-12-7-16(8-13-28)29-18-3-1-2-17(21(18)33-23(29)32)27-10-5-15(6-11-27)14-20(30)31/h4,9,15-18,21H,1-3,5-8,10-14H2,(H,30,31)(H2,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 458.56 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142638200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).