(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid

C30H36N2O10 — CID 68877012

IUPAC(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid
SMILESCCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O.O=C(O)CO
InChIInChI=1S/C24H28N2O3.C4H4O4.C2H4O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;5-3(6)1-2-4(7)8;3-1-2(4)5/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8);3H,1H2,(H,4,5)/b;2-1-;/t22-;;/m0../s1
InChIKeyPDSKLULFAYEDIA-FNNLNNJMSA-N
MW584.62 g/mol
LogP1.92
Rot. Bonds9

About (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid

(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid (PubChem CID 68877012) has the molecular formula C30H36N2O10 and a molecular weight of 584.62 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid
PubChem CID68877012
Molecular FormulaC30H36N2O10
Molecular Weight584.62 g/mol
Exact Mass584.24
IUPAC Name(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid
SMILESCCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O.O=C(O)CO
InChIInChI=1S/C24H28N2O3.C4H4O4.C2H4O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;5-3(6)1-2-4(7)8;3-1-2(4)5/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8);3H,1H2,(H,4,5)/b;2-1-;/t22-;;/m0../s1
InChIKeyPDSKLULFAYEDIA-FNNLNNJMSA-N
XLogP1.92
TPSA217.48 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 51.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid?
The IUPAC name of (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid (CID 68877012) is (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid is CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O.O=C(O)CO.
What is the InChIKey of (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid?
The InChIKey is PDSKLULFAYEDIA-FNNLNNJMSA-N. The full InChI is InChI=1S/C24H28N2O3.C4H4O4.C2H4O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;5-3(6)1-2-4(7)8;3-1-2(4)5/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8);3H,1H2,(H,4,5)/b;2-1-;/t22-;;/m0../s1.
What are the key properties of (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid?
(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid has a molecular weight of 584.62 g/mol, XLogP of 1.92, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;2-hydroxyacetic acid is sourced from PubChem (CID 68877012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).