[2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate

C29H32N2O6 — CID 46873513

IUPAC[2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OC4CCNCC4)c(C)c3oc2=O)cc1CC=C(C)C
InChIInChI=1S/C29H32N2O6/c1-17(2)5-6-20-15-22(8-10-26(20)35-19(4)32)28(33)31-24-16-21-7-9-25(18(3)27(21)37-29(24)34)36-23-11-13-30-14-12-23/h5,7-10,15-16,23,30H,6,11-14H2,1-4H3,(H,31,33)
InChIKeyNZOIIVQYFHLGFI-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.92
Rot. Bonds7

About [2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate

[2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate (PubChem CID 46873513) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is [2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate
PubChem CID46873513
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name[2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OC4CCNCC4)c(C)c3oc2=O)cc1CC=C(C)C
InChIInChI=1S/C29H32N2O6/c1-17(2)5-6-20-15-22(8-10-26(20)35-19(4)32)28(33)31-24-16-21-7-9-25(18(3)27(21)37-29(24)34)36-23-11-13-30-14-12-23/h5,7-10,15-16,23,30H,6,11-14H2,1-4H3,(H,31,33)
InChIKeyNZOIIVQYFHLGFI-UHFFFAOYSA-N
XLogP4.92
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate (CID 46873513) is [2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OC4CCNCC4)c(C)c3oc2=O)cc1CC=C(C)C.
What is the InChIKey of [2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate?
The InChIKey is NZOIIVQYFHLGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-17(2)5-6-20-15-22(8-10-26(20)35-19(4)32)28(33)31-24-16-21-7-9-25(18(3)27(21)37-29(24)34)36-23-11-13-30-14-12-23/h5,7-10,15-16,23,30H,6,11-14H2,1-4H3,(H,31,33).
What are the key properties of [2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate?
[2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate has a molecular weight of 504.58 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbut-2-enyl)-4-[(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 46873513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).