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

C28H42N6O4 — CID 70062395

IUPAC1-[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
SMILESO=C(O)C1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(NC4CCCCC4)n3)CC2)CC1
InChIInChI=1S/C28H42N6O4/c35-26(36)19-10-15-32(16-11-19)22-7-4-8-23-25(22)38-28(37)34(23)21-12-17-33(18-13-21)24-9-14-29-27(31-24)30-20-5-2-1-3-6-20/h9,14,19-23,25H,1-8,10-13,15-18H2,(H,35,36)(H,29,30,31)
InChIKeyDDDXNCJZXJRRKL-UHFFFAOYSA-N
MW526.68 g/mol
LogP3.73
Rot. Bonds6

About 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

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 (PubChem CID 70062395) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID70062395
Molecular FormulaC28H42N6O4
Molecular Weight526.68 g/mol
Exact Mass526.33
IUPAC Name1-[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
SMILESO=C(O)C1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(NC4CCCCC4)n3)CC2)CC1
InChIInChI=1S/C28H42N6O4/c35-26(36)19-10-15-32(16-11-19)22-7-4-8-23-25(22)38-28(37)34(23)21-12-17-33(18-13-21)24-9-14-29-27(31-24)30-20-5-2-1-3-6-20/h9,14,19-23,25H,1-8,10-13,15-18H2,(H,35,36)(H,29,30,31)
InChIKeyDDDXNCJZXJRRKL-UHFFFAOYSA-N
XLogP3.73
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(NC4CCCCC4)n3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is DDDXNCJZXJRRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O4/c35-26(36)19-10-15-32(16-11-19)22-7-4-8-23-25(22)38-28(37)34(23)21-12-17-33(18-13-21)24-9-14-29-27(31-24)30-20-5-2-1-3-6-20/h9,14,19-23,25H,1-8,10-13,15-18H2,(H,35,36)(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 526.68 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70062395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).