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

C26H35N5O3 — CID 58018996

IUPAC3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ncc[nH]c4=O)CC3)noc12
InChIInChI=1S/C26H35N5O3/c1-30(2)15-21-24(33-17-19-3-4-19)8-6-20-22(29-34-25(20)21)7-5-18-9-13-31(14-10-18)16-23-26(32)28-12-11-27-23/h6,8,11-12,18-19H,3-5,7,9-10,13-17H2,1-2H3,(H,28,32)
InChIKeyXQIABSBSFKDZAA-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.61
Rot. Bonds10

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

3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (PubChem CID 58018996) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
PubChem CID58018996
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ncc[nH]c4=O)CC3)noc12
InChIInChI=1S/C26H35N5O3/c1-30(2)15-21-24(33-17-19-3-4-19)8-6-20-22(29-34-25(20)21)7-5-18-9-13-31(14-10-18)16-23-26(32)28-12-11-27-23/h6,8,11-12,18-19H,3-5,7,9-10,13-17H2,1-2H3,(H,28,32)
InChIKeyXQIABSBSFKDZAA-UHFFFAOYSA-N
XLogP3.61
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (CID 58018996) is 3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ncc[nH]c4=O)CC3)noc12.
What is the InChIKey of 3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The InChIKey is XQIABSBSFKDZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-30(2)15-21-24(33-17-19-3-4-19)8-6-20-22(29-34-25(20)21)7-5-18-9-13-31(14-10-18)16-23-26(32)28-12-11-27-23/h6,8,11-12,18-19H,3-5,7,9-10,13-17H2,1-2H3,(H,28,32).
What are the key properties of 3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one has a molecular weight of 465.60 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is sourced from PubChem (CID 58018996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).