[(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

C34H37FN4O4 — CID 68515424

IUPAC[(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(F)c3-c3cnc4ccccc4c3)C2)cc1
InChIInChI=1S/C34H37FN4O4/c1-36-20-23-12-14-24(15-13-23)32(40)39-18-5-8-27(22-39)34(43,16-6-17-37-33(41)42)28-9-4-10-29(35)31(28)26-19-25-7-2-3-11-30(25)38-21-26/h2-4,7,9-15,19,21,27,36-37,43H,5-6,8,16-18,20,22H2,1H3,(H,41,42)/t27-,34+/m1/s1
InChIKeyHQFQQVQMFISGOA-YJNPBZNESA-N
MW584.69 g/mol
LogP5.55
Rot. Bonds10

About [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

[(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (PubChem CID 68515424) has the molecular formula C34H37FN4O4 and a molecular weight of 584.69 g/mol. Its IUPAC name is [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
PubChem CID68515424
Molecular FormulaC34H37FN4O4
Molecular Weight584.69 g/mol
Exact Mass584.28
IUPAC Name[(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(F)c3-c3cnc4ccccc4c3)C2)cc1
InChIInChI=1S/C34H37FN4O4/c1-36-20-23-12-14-24(15-13-23)32(40)39-18-5-8-27(22-39)34(43,16-6-17-37-33(41)42)28-9-4-10-29(35)31(28)26-19-25-7-2-3-11-30(25)38-21-26/h2-4,7,9-15,19,21,27,36-37,43H,5-6,8,16-18,20,22H2,1H3,(H,41,42)/t27-,34+/m1/s1
InChIKeyHQFQQVQMFISGOA-YJNPBZNESA-N
XLogP5.55
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?
The IUPAC name of [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (CID 68515424) is [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.
What is the SMILES notation for [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?
The canonical SMILES for [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is CNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(F)c3-c3cnc4ccccc4c3)C2)cc1.
What is the InChIKey of [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?
The InChIKey is HQFQQVQMFISGOA-YJNPBZNESA-N. The full InChI is InChI=1S/C34H37FN4O4/c1-36-20-23-12-14-24(15-13-23)32(40)39-18-5-8-27(22-39)34(43,16-6-17-37-33(41)42)28-9-4-10-29(35)31(28)26-19-25-7-2-3-11-30(25)38-21-26/h2-4,7,9-15,19,21,27,36-37,43H,5-6,8,16-18,20,22H2,1H3,(H,41,42)/t27-,34+/m1/s1.
What are the key properties of [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?
[(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid has a molecular weight of 584.69 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 68515424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).