3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one

C23H22N2O5 — CID 100794258

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one
SMILESCc1cccc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)oc12
InChIInChI=1S/C23H22N2O5/c1-15-3-2-4-17-12-18(23(27)30-21(15)17)22(26)25-9-7-24(8-10-25)13-16-5-6-19-20(11-16)29-14-28-19/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyVGPHAPOKEBOUFK-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.79
Rot. Bonds3

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one (PubChem CID 100794258) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one
PubChem CID100794258
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one
SMILESCc1cccc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)oc12
InChIInChI=1S/C23H22N2O5/c1-15-3-2-4-17-12-18(23(27)30-21(15)17)22(26)25-9-7-24(8-10-25)13-16-5-6-19-20(11-16)29-14-28-19/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyVGPHAPOKEBOUFK-UHFFFAOYSA-N
XLogP2.79
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(3,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone
CID 53104908
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896
N-(1,3-benzodioxol-5-yl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794204
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 13369901
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200810
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one (CID 100794258) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one is Cc1cccc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)oc12.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one?
The InChIKey is VGPHAPOKEBOUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-15-3-2-4-17-12-18(23(27)30-21(15)17)22(26)25-9-7-24(8-10-25)13-16-5-6-19-20(11-16)29-14-28-19/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one has a molecular weight of 406.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one is sourced from PubChem (CID 100794258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).