1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C28H33N3O6 — CID 6918320

IUPAC1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
InChIKeyWDERJSQJYIJOPD-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.85
Rot. Bonds5

About 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 6918320) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID6918320
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
InChIKeyWDERJSQJYIJOPD-UHFFFAOYSA-N
XLogP3.85
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

Bns-22
CID 25265819
Toddacoumalone
CID 86302487
Unii-MD4F688MJ9
CID 9938406
1-[1-[5-fluoro-2-methoxy-4-[1-[(2,4,6-trimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10579886
1-[1-[2-(2,2,2-Trifluoroethoxy)-4-[1-(cyclopropylmethyl)-4-piperidinyloxy]phenylacetyl]-4-piperidinyl]-1,4-dihydro-2H-3,1-benzoxazine-2-one
CID 15840423
1-[1-[2-[2-Methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 57520031
(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-6-methyl-4-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyrano[3,2-c]quinolin-5-one
CID 90655368
1-{1-[5-Fluoro-2-methoxy-4-((R)-1-pyridin-4-yl-ethoxy)-benzoyl]-piperidin-4-yl}-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 10074886
1-(1-{2-Methoxy-4-[1-(2-methyl-pyridin-3-ylmethyl)-piperidin-4-yloxy]-benzoyl}-piperidin-4-yl)-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 10507277
1-(1-{2-Methoxy-4-[1-(1-pyridin-3-yl-ethyl)-piperidin-4-yloxy]-benzoyl}-piperidin-4-yl)-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 10650710
1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10817776
1-{1-[2-Methoxy-4-(piperidin-4-yloxy)-benzoyl]-piperidin-4-yl}-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 10837896

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 6918320) is 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is WDERJSQJYIJOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3.
What are the key properties of 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 507.59 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 6918320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).