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

C23H34N6O4 — CID 57058512

IUPAC1-[[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
SMILESNc1nccc(N2CCC(N3C(=O)OC4(CN5CCC(C(=O)O)CC5)CCCCC34)CC2)n1
InChIInChI=1S/C23H34N6O4/c24-21-25-10-4-19(26-21)28-13-7-17(8-14-28)29-18-3-1-2-9-23(18,33-22(29)32)15-27-11-5-16(6-12-27)20(30)31/h4,10,16-18H,1-3,5-9,11-15H2,(H,30,31)(H2,24,25,26)
InChIKeyFWRWIBGTJXHEPF-UHFFFAOYSA-N
MW458.56 g/mol
LogP1.96
Rot. Bonds5

About 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

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 (PubChem CID 57058512) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID57058512
Molecular FormulaC23H34N6O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name1-[[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
SMILESNc1nccc(N2CCC(N3C(=O)OC4(CN5CCC(C(=O)O)CC5)CCCCC34)CC2)n1
InChIInChI=1S/C23H34N6O4/c24-21-25-10-4-19(26-21)28-13-7-17(8-14-28)29-18-3-1-2-9-23(18,33-22(29)32)15-27-11-5-16(6-12-27)20(30)31/h4,10,16-18H,1-3,5-9,11-15H2,(H,30,31)(H2,24,25,26)
InChIKeyFWRWIBGTJXHEPF-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nccc(N2CCC(N3C(=O)OC4(CN5CCC(C(=O)O)CC5)CCCCC34)CC2)n1.
What is the InChIKey of 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?
The InChIKey is FWRWIBGTJXHEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4/c24-21-25-10-4-19(26-21)28-13-7-17(8-14-28)29-18-3-1-2-9-23(18,33-22(29)32)15-27-11-5-16(6-12-27)20(30)31/h4,10,16-18H,1-3,5-9,11-15H2,(H,30,31)(H2,24,25,26).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 57058512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).