5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid

C27H34N2O7 — CID 68875989

IUPAC5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid
SMILESCCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3c1CCC(=O)N3)C2.O=C(O)CC(=O)O
InChIInChI=1S/C24H30N2O3.C3H4O4/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;4-2(5)1-3(6)7/h5,7,9-10,18,22,25,27-28H,3-4,6,8,11-13H2,1-2H3,(H,26,29);1H2,(H,4,5)(H,6,7)
InChIKeyPUTMHVJBQYSGAK-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.74
Rot. Bonds8

About 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid

5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid (PubChem CID 68875989) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid.

Molecular Properties

Compound Name5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid
PubChem CID68875989
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid
SMILESCCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3c1CCC(=O)N3)C2.O=C(O)CC(=O)O
InChIInChI=1S/C24H30N2O3.C3H4O4/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;4-2(5)1-3(6)7/h5,7,9-10,18,22,25,27-28H,3-4,6,8,11-13H2,1-2H3,(H,26,29);1H2,(H,4,5)(H,6,7)
InChIKeyPUTMHVJBQYSGAK-UHFFFAOYSA-N
XLogP2.74
TPSA156.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid?
The IUPAC name of 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid (CID 68875989) is 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid.
What is the SMILES notation for 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid?
The canonical SMILES for 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid is CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3c1CCC(=O)N3)C2.O=C(O)CC(=O)O.
What is the InChIKey of 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid?
The InChIKey is PUTMHVJBQYSGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.C3H4O4/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;4-2(5)1-3(6)7/h5,7,9-10,18,22,25,27-28H,3-4,6,8,11-13H2,1-2H3,(H,26,29);1H2,(H,4,5)(H,6,7).
What are the key properties of 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid?
5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid has a molecular weight of 498.58 g/mol, XLogP of 2.74, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid is sourced from PubChem (CID 68875989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).