3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide

C34H43N3O5 — CID 46872984

IUPAC3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1OC1CCN(C)CC1
InChIInChI=1S/C34H43N3O5/c1-22(2)6-7-24-20-26(9-11-31(24)41-28-14-18-37(5)19-15-28)33(38)35-29-21-25-8-10-30(23(3)32(25)42-34(29)39)40-27-12-16-36(4)17-13-27/h6,8-11,20-21,27-28H,7,12-19H2,1-5H3,(H,35,38)
InChIKeyDHJMKEYAEFIEJX-UHFFFAOYSA-N
MW573.73 g/mol
LogP5.81
Rot. Bonds8

About 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide

3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide (PubChem CID 46872984) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide
PubChem CID46872984
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Name3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1OC1CCN(C)CC1
InChIInChI=1S/C34H43N3O5/c1-22(2)6-7-24-20-26(9-11-31(24)41-28-14-18-37(5)19-15-28)33(38)35-29-21-25-8-10-30(23(3)32(25)42-34(29)39)40-27-12-16-36(4)17-13-27/h6,8-11,20-21,27-28H,7,12-19H2,1-5H3,(H,35,38)
InChIKeyDHJMKEYAEFIEJX-UHFFFAOYSA-N
XLogP5.81
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide?
The IUPAC name of 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide (CID 46872984) is 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide?
The canonical SMILES for 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1OC1CCN(C)CC1.
What is the InChIKey of 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide?
The InChIKey is DHJMKEYAEFIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-22(2)6-7-24-20-26(9-11-31(24)41-28-14-18-37(5)19-15-28)33(38)35-29-21-25-8-10-30(23(3)32(25)42-34(29)39)40-27-12-16-36(4)17-13-27/h6,8-11,20-21,27-28H,7,12-19H2,1-5H3,(H,35,38).
What are the key properties of 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide?
3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide has a molecular weight of 573.73 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide is sourced from PubChem (CID 46872984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).