1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone

C22H30N4O3 — CID 146069366

IUPAC1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC3(C2)OCc2nc(C4CCCCC4)ncc23)CC1
InChIInChI=1S/C22H30N4O3/c1-15(27)25-9-7-17(8-10-25)21(28)26-13-22(14-26)18-11-23-20(24-19(18)12-29-22)16-5-3-2-4-6-16/h11,16-17H,2-10,12-14H2,1H3
InChIKeyVEJADTNAUZEPDO-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.35
Rot. Bonds2

About 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone

1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone (PubChem CID 146069366) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone
PubChem CID146069366
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC3(C2)OCc2nc(C4CCCCC4)ncc23)CC1
InChIInChI=1S/C22H30N4O3/c1-15(27)25-9-7-17(8-10-25)21(28)26-13-22(14-26)18-11-23-20(24-19(18)12-29-22)16-5-3-2-4-6-16/h11,16-17H,2-10,12-14H2,1H3
InChIKeyVEJADTNAUZEPDO-UHFFFAOYSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone (CID 146069366) is 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CC3(C2)OCc2nc(C4CCCCC4)ncc23)CC1.
What is the InChIKey of 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is VEJADTNAUZEPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15(27)25-9-7-17(8-10-25)21(28)26-13-22(14-26)18-11-23-20(24-19(18)12-29-22)16-5-3-2-4-6-16/h11,16-17H,2-10,12-14H2,1H3.
What are the key properties of 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone?
1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 398.51 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclohexylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 146069366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).