2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

C28H33ClN2O9 — CID 68516793

IUPAC2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)C1CO.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C23H24ClNO5.C5H9NO4/c1-25-9-8-14(16(25)12-26)21-19(28-2)11-20(29-3)22-17(27)10-18(30-23(21)22)13-6-4-5-7-15(13)24;6-3(5(9)10)1-2-4(7)8/h4-7,10-11,14,16,26H,8-9,12H2,1-3H3;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyRSXNDVMFWCVMQI-UHFFFAOYSA-N
MW577.03 g/mol
LogP3.17
Rot. Bonds9

About 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (PubChem CID 68516793) has the molecular formula C28H33ClN2O9 and a molecular weight of 577.03 g/mol. Its IUPAC name is 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
PubChem CID68516793
Molecular FormulaC28H33ClN2O9
Molecular Weight577.03 g/mol
Exact Mass576.19
IUPAC Name2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)C1CO.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C23H24ClNO5.C5H9NO4/c1-25-9-8-14(16(25)12-26)21-19(28-2)11-20(29-3)22-17(27)10-18(30-23(21)22)13-6-4-5-7-15(13)24;6-3(5(9)10)1-2-4(7)8/h4-7,10-11,14,16,26H,8-9,12H2,1-3H3;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyRSXNDVMFWCVMQI-UHFFFAOYSA-N
XLogP3.17
TPSA172.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.03
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (CID 68516793) is 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)C1CO.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The InChIKey is RSXNDVMFWCVMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO5.C5H9NO4/c1-25-9-8-14(16(25)12-26)21-19(28-2)11-20(29-3)22-17(27)10-18(30-23(21)22)13-6-4-5-7-15(13)24;6-3(5(9)10)1-2-4(7)8/h4-7,10-11,14,16,26H,8-9,12H2,1-3H3;3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one has a molecular weight of 577.03 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 68516793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).