[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate

C43H48N4O6S — CID 152996890

IUPAC[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate
SMILESO=C(CCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)O[C@@H]3CCN(Cc4ccccc4)C3)CCc3ccccc32)s1
InChIInChI=1S/C43H48N4O6S/c48-36(13-5-2-8-23-44-26-38(50)33-15-17-37(49)41-34(33)16-19-40(51)46-41)39-18-14-32(54-39)25-45-43(22-20-30-11-6-7-12-35(30)43)42(52)53-31-21-24-47(28-31)27-29-9-3-1-4-10-29/h1,3-4,6-7,9-12,14-19,31,38,44-45,49-50H,2,5,8,13,20-28H2,(H,46,51)/t31-,38+,43?/m1/s1
InChIKeyUXJRXHSFYVORLG-YHWQDMOGSA-N
MW748.95 g/mol
LogP6.11
Rot. Bonds17

About [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate

[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate (PubChem CID 152996890) has the molecular formula C43H48N4O6S and a molecular weight of 748.95 g/mol. Its IUPAC name is [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Name[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate
PubChem CID152996890
Molecular FormulaC43H48N4O6S
Molecular Weight748.95 g/mol
Exact Mass748.33
IUPAC Name[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate
SMILESO=C(CCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)O[C@@H]3CCN(Cc4ccccc4)C3)CCc3ccccc32)s1
InChIInChI=1S/C43H48N4O6S/c48-36(13-5-2-8-23-44-26-38(50)33-15-17-37(49)41-34(33)16-19-40(51)46-41)39-18-14-32(54-39)25-45-43(22-20-30-11-6-7-12-35(30)43)42(52)53-31-21-24-47(28-31)27-29-9-3-1-4-10-29/h1,3-4,6-7,9-12,14-19,31,38,44-45,49-50H,2,5,8,13,20-28H2,(H,46,51)/t31-,38+,43?/m1/s1
InChIKeyUXJRXHSFYVORLG-YHWQDMOGSA-N
XLogP6.11
TPSA143.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.95
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate with MolForge

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Related Compounds

[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 129186465
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
[(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 129211035
1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide
CID 145320851
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
CID 122455491
N-benzyl-3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 68927952
N-benzyl-3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 143535728
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate
CID 129211394
[(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256892
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858217
(1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 134180040

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate?
The IUPAC name of [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate (CID 152996890) is [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate is O=C(CCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)O[C@@H]3CCN(Cc4ccccc4)C3)CCc3ccccc32)s1.
What is the InChIKey of [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate?
The InChIKey is UXJRXHSFYVORLG-YHWQDMOGSA-N. The full InChI is InChI=1S/C43H48N4O6S/c48-36(13-5-2-8-23-44-26-38(50)33-15-17-37(49)41-34(33)16-19-40(51)46-41)39-18-14-32(54-39)25-45-43(22-20-30-11-6-7-12-35(30)43)42(52)53-31-21-24-47(28-31)27-29-9-3-1-4-10-29/h1,3-4,6-7,9-12,14-19,31,38,44-45,49-50H,2,5,8,13,20-28H2,(H,46,51)/t31-,38+,43?/m1/s1.
What are the key properties of [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate?
[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 748.95 g/mol, XLogP of 6.11, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 152996890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).