[2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate

C32H32N2O7 — CID 71541602

IUPAC[2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(C)c4oc3=O)ccc2OC(C)=O)c1
InChIInChI=1S/C32H32N2O7/c1-19-28(40-24-12-14-34(3)15-13-24)10-8-22-18-27(32(37)41-30(19)22)33-31(36)23-9-11-29(39-20(2)35)26(17-23)21-6-5-7-25(16-21)38-4/h5-11,16-18,24H,12-15H2,1-4H3,(H,33,36)
InChIKeyLAEBNTZDROUIGG-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.43
Rot. Bonds7

About [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate

[2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate (PubChem CID 71541602) has the molecular formula C32H32N2O7 and a molecular weight of 556.62 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
PubChem CID71541602
Molecular FormulaC32H32N2O7
Molecular Weight556.62 g/mol
Exact Mass556.22
IUPAC Name[2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(C)c4oc3=O)ccc2OC(C)=O)c1
InChIInChI=1S/C32H32N2O7/c1-19-28(40-24-12-14-34(3)15-13-24)10-8-22-18-27(32(37)41-30(19)22)33-31(36)23-9-11-29(39-20(2)35)26(17-23)21-6-5-7-25(16-21)38-4/h5-11,16-18,24H,12-15H2,1-4H3,(H,33,36)
InChIKeyLAEBNTZDROUIGG-UHFFFAOYSA-N
XLogP5.43
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate (CID 71541602) is [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(C)c4oc3=O)ccc2OC(C)=O)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is LAEBNTZDROUIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O7/c1-19-28(40-24-12-14-34(3)15-13-24)10-8-22-18-27(32(37)41-30(19)22)33-31(36)23-9-11-29(39-20(2)35)26(17-23)21-6-5-7-25(16-21)38-4/h5-11,16-18,24H,12-15H2,1-4H3,(H,33,36).
What are the key properties of [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
[2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 556.62 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 71541602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).