5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one

C29H36N2O8 — CID 22423060

IUPAC5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
SMILESCOc1ccc(C2C(C(=O)N3CCC4(CC3)OCCO4)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H36N2O8/c1-34-21-7-5-19(6-8-21)26-22(28(33)30-13-11-29(12-14-30)38-15-16-39-29)9-10-25(32)31(26)20-17-23(35-2)27(37-4)24(18-20)36-3/h5-8,17-18,22,26H,9-16H2,1-4H3
InChIKeyLHTXFMYDZZYBSY-UHFFFAOYSA-N
MW540.61 g/mol
LogP3.57
Rot. Bonds7

About 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one

5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one (PubChem CID 22423060) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
PubChem CID22423060
Molecular FormulaC29H36N2O8
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Name5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
SMILESCOc1ccc(C2C(C(=O)N3CCC4(CC3)OCCO4)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H36N2O8/c1-34-21-7-5-19(6-8-21)26-22(28(33)30-13-11-29(12-14-30)38-15-16-39-29)9-10-25(32)31(26)20-17-23(35-2)27(37-4)24(18-20)36-3/h5-8,17-18,22,26H,9-16H2,1-4H3
InChIKeyLHTXFMYDZZYBSY-UHFFFAOYSA-N
XLogP3.57
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one (CID 22423060) is 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The canonical SMILES for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one is COc1ccc(C2C(C(=O)N3CCC4(CC3)OCCO4)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The InChIKey is LHTXFMYDZZYBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O8/c1-34-21-7-5-19(6-8-21)26-22(28(33)30-13-11-29(12-14-30)38-15-16-39-29)9-10-25(32)31(26)20-17-23(35-2)27(37-4)24(18-20)36-3/h5-8,17-18,22,26H,9-16H2,1-4H3.
What are the key properties of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one?
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one has a molecular weight of 540.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 22423060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).