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

C26H37N3O3 — CID 68923031

IUPAC1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one
SMILESCc1c(OCC2CC2)ccc2c(CCC3CCN(CCN4CCCCC4=O)CC3)noc12
InChIInChI=1S/C26H37N3O3/c1-19-24(31-18-21-5-6-21)10-8-22-23(27-32-26(19)22)9-7-20-11-14-28(15-12-20)16-17-29-13-3-2-4-25(29)30/h8,10,20-21H,2-7,9,11-18H2,1H3
InChIKeyHROUCMFXVHWCLW-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.58
Rot. Bonds9

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

1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one (PubChem CID 68923031) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one
PubChem CID68923031
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one
SMILESCc1c(OCC2CC2)ccc2c(CCC3CCN(CCN4CCCCC4=O)CC3)noc12
InChIInChI=1S/C26H37N3O3/c1-19-24(31-18-21-5-6-21)10-8-22-23(27-32-26(19)22)9-7-20-11-14-28(15-12-20)16-17-29-13-3-2-4-25(29)30/h8,10,20-21H,2-7,9,11-18H2,1H3
InChIKeyHROUCMFXVHWCLW-UHFFFAOYSA-N
XLogP4.58
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one with MolForge

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Related Compounds

Abaperidone
CID 3037308
3-[(1-Butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole
CID 71462651
6-Methoxy-3-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-1,2-benzisoxazole
CID 9798502
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxymethyl-chromen-4-one
CID 9804562
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-chromen-4-one
CID 9823559
3-(3-{[7-Propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)thiazolidine-2,4-dione
CID 9930940
7-[3-[4-(6-Fluorobenzo[d]isoxazole-3-yl)piperidin-1-yl]propoxy]-3-formyl-chromen-4-one
CID 9933466
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methyl-phenyl)-ethanone
CID 10319381
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-2-methoxy-phenyl)-ethanone
CID 10432600
1-[2-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-5-methylphenyl]ethanone
CID 10476681
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methyl-chromen-4-one
CID 10599046
3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-6-methoxy-5-methyl-benzo[d]isoxazole
CID 44396613

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one (CID 68923031) is 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one is Cc1c(OCC2CC2)ccc2c(CCC3CCN(CCN4CCCCC4=O)CC3)noc12.
What is the InChIKey of 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one?
The InChIKey is HROUCMFXVHWCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-19-24(31-18-21-5-6-21)10-8-22-23(27-32-26(19)22)9-7-20-11-14-28(15-12-20)16-17-29-13-3-2-4-25(29)30/h8,10,20-21H,2-7,9,11-18H2,1H3.
What are the key properties of 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one?
1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one has a molecular weight of 439.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 68923031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).