5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one

C25H31N3O3 — CID 68917414

IUPAC5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one
SMILESCc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(=O)[nH]c4)CC3)noc12
InChIInChI=1S/C25H31N3O3/c1-17-23(30-16-19-2-3-19)8-6-21-22(27-31-25(17)21)7-4-18-10-12-28(13-11-18)15-20-5-9-24(29)26-14-20/h5-6,8-9,14,18-19H,2-4,7,10-13,15-16H2,1H3,(H,26,29)
InChIKeyYYAFBMGMDZECDR-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.46
Rot. Bonds8

About 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one

5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one (PubChem CID 68917414) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one
PubChem CID68917414
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one
SMILESCc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(=O)[nH]c4)CC3)noc12
InChIInChI=1S/C25H31N3O3/c1-17-23(30-16-19-2-3-19)8-6-21-22(27-31-25(17)21)7-4-18-10-12-28(13-11-18)15-20-5-9-24(29)26-14-20/h5-6,8-9,14,18-19H,2-4,7,10-13,15-16H2,1H3,(H,26,29)
InChIKeyYYAFBMGMDZECDR-UHFFFAOYSA-N
XLogP4.46
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one (CID 68917414) is 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one is Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(=O)[nH]c4)CC3)noc12.
What is the InChIKey of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one?
The InChIKey is YYAFBMGMDZECDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17-23(30-16-19-2-3-19)8-6-21-22(27-31-25(17)21)7-4-18-10-12-28(13-11-18)15-20-5-9-24(29)26-14-20/h5-6,8-9,14,18-19H,2-4,7,10-13,15-16H2,1H3,(H,26,29).
What are the key properties of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one?
5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one has a molecular weight of 421.54 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 68917414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).