2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate

C24H30N2O5 — CID 175647435

IUPAC2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1N1CCN(C)CC1
InChIInChI=1S/C24H30N2O5/c1-15(2)14-19(28)31-24(3,4)23-21(26-12-10-25(5)11-13-26)20-17(29-23)8-6-16-7-9-18(27)30-22(16)20/h6-9,14,21,23H,10-13H2,1-5H3/t21-,23+/m1/s1
InChIKeyCNWHZYSHUCOFBP-GGAORHGYSA-N
MW426.51 g/mol
LogP3.13
Rot. Bonds4

About 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate

2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate (PubChem CID 175647435) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate.

Molecular Properties

Compound Name2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate
PubChem CID175647435
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1N1CCN(C)CC1
InChIInChI=1S/C24H30N2O5/c1-15(2)14-19(28)31-24(3,4)23-21(26-12-10-25(5)11-13-26)20-17(29-23)8-6-16-7-9-18(27)30-22(16)20/h6-9,14,21,23H,10-13H2,1-5H3/t21-,23+/m1/s1
InChIKeyCNWHZYSHUCOFBP-GGAORHGYSA-N
XLogP3.13
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate
CID 163044114
2-(9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate
CID 131835378
[(9R)-8-[2-(2-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
CID 164512110
[8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] propanoate
CID 131753064
2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
CID 58488745
2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate
CID 23899988
[(8R,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate
CID 163004183
methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
CID 143979914
2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl propanoate
CID 162979060
2-[(8R)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 2-methylpropanoate
CID 162933974
[(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate
CID 10342527
2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate
CID 162813119

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate?
The IUPAC name of 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate (CID 175647435) is 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate.
What is the SMILES notation for 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate?
The canonical SMILES for 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate is CC(C)=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1N1CCN(C)CC1.
What is the InChIKey of 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate?
The InChIKey is CNWHZYSHUCOFBP-GGAORHGYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-15(2)14-19(28)31-24(3,4)23-21(26-12-10-25(5)11-13-26)20-17(29-23)8-6-16-7-9-18(27)30-22(16)20/h6-9,14,21,23H,10-13H2,1-5H3/t21-,23+/m1/s1.
What are the key properties of 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate?
2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate has a molecular weight of 426.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate is sourced from PubChem (CID 175647435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).