1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one

C43H53N5O6S — CID 145320838

About 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one

1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one (PubChem CID 145320838) has the molecular formula C43H53N5O6S and a molecular weight of 767.99 g/mol. Its IUPAC name is 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one
• PubChem CID: 145320838
• Molecular Formula: C43H53N5O6S
• Molecular Weight: 767.99 g/mol
• Exact Mass: 767.37
• IUPAC Name: 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one
• SMILES: CNCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.O=Cc1ccc(CNC2(C(=O)O)CCc3ccccc32)s1.c1ccc(CN2CCCC2)cc1
• InChI: InChI=1S/C16H23N3O3.C16H15NO3S.C11H15N/c1-17-8-2-3-9-18-10-14(21)11-4-6-13(20)16-12(11)5-7-15(22)19-16;18-10-13-6-5-12(21-13)9-17-16(15(19)20)8-7-11-3-1-2-4-14(11)16;1-2-6-11(7-3-1)10-12-8-4-5-9-12/h4-7,14,17-18,20-21H,2-3,8-10H2,1H3,(H,19,22);1-6,10,17H,7-9H2,(H,19,20);1-3,6-7H,4-5,8-10H2
• InChIKey: LAXLMPZBBJOKKJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 167.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.99
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one?

The IUPAC name of 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one (CID 145320838) is 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one.

What is the SMILES notation for 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one?

The canonical SMILES for 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one is CNCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.O=Cc1ccc(CNC2(C(=O)O)CCc3ccccc32)s1.c1ccc(CN2CCCC2)cc1.

What is the InChIKey of 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one?

The InChIKey is LAXLMPZBBJOKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C16H15NO3S.C11H15N/c1-17-8-2-3-9-18-10-14(21)11-4-6-13(20)16-12(11)5-7-15(22)19-16;18-10-13-6-5-12(21-13)9-17-16(15(19)20)8-7-11-3-1-2-4-14(11)16;1-2-6-11(7-3-1)10-12-8-4-5-9-12/h4-7,14,17-18,20-21H,2-3,8-10H2,1H3,(H,19,22);1-6,10,17H,7-9H2,(H,19,20);1-3,6-7H,4-5,8-10H2.

What are the key properties of 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one?

1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 767.99 g/mol, XLogP of 5.72, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 145320838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).