methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate

C27H29FN2O5 — CID 159525477

IUPACmethyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate
SMILESCNc1cc(F)cc2c1CC(=O)C(C(=O)Cc1ccc(C(=O)OC)cc1CN1CCCCC1)=C2O
InChIInChI=1S/C27H29FN2O5/c1-29-22-13-19(28)12-21-20(22)14-24(32)25(26(21)33)23(31)11-16-6-7-17(27(34)35-2)10-18(16)15-30-8-4-3-5-9-30/h6-7,10,12-13,29,33H,3-5,8-9,11,14-15H2,1-2H3
InChIKeyMCICXNDFIXVQGJ-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.85
Rot. Bonds7

About methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate

methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate (PubChem CID 159525477) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate
PubChem CID159525477
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Namemethyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate
SMILESCNc1cc(F)cc2c1CC(=O)C(C(=O)Cc1ccc(C(=O)OC)cc1CN1CCCCC1)=C2O
InChIInChI=1S/C27H29FN2O5/c1-29-22-13-19(28)12-21-20(22)14-24(32)25(26(21)33)23(31)11-16-6-7-17(27(34)35-2)10-18(16)15-30-8-4-3-5-9-30/h6-7,10,12-13,29,33H,3-5,8-9,11,14-15H2,1-2H3
InChIKeyMCICXNDFIXVQGJ-UHFFFAOYSA-N
XLogP3.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 127024701
methyl 3-(3,5-dimethylphenyl)-4-[(1-methylpiperidin-3-yl)methoxy]-2-oxo-1H-quinoline-7-carboxylate
CID 44322277
(3aS,4R,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 6541821
4-[9-(Methoxycarbonyl)-6-methyl-3H,3AH,4H,5H,9BH-cyclopenta[C]quinolin-4-YL]benzoic acid
CID 21230774
CID 3145173
CID 3145173
CID 3273211
CID 3273211
4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 10458084
3-[4-{[2-({[(cyclopropylamino)carbonyl]amino}methyl)-4-fluorobenzyl]oxy}-6-methyl-2-oxopyridin-1(2H)-yl]-4-methylbenzoic acid
CID 22050315
methyl 3-[4-[(4-fluoro-2-{[(methoxycarbonyl)amino]methyl}benzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]-4-methylbenzoate
CID 22050371
3-[4-[[2-[(Ethoxycarbonylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
CID 22050590
3-[4-[(4-fluoro-2-{[(methoxycarbonyl)amino]methyl}benzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]-4-methylbenzoic Acid
CID 22050631
1-(4-Aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid
CID 23188313

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate?
The IUPAC name of methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate (CID 159525477) is methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate?
The canonical SMILES for methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate is CNc1cc(F)cc2c1CC(=O)C(C(=O)Cc1ccc(C(=O)OC)cc1CN1CCCCC1)=C2O.
What is the InChIKey of methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate?
The InChIKey is MCICXNDFIXVQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-29-22-13-19(28)12-21-20(22)14-24(32)25(26(21)33)23(31)11-16-6-7-17(27(34)35-2)10-18(16)15-30-8-4-3-5-9-30/h6-7,10,12-13,29,33H,3-5,8-9,11,14-15H2,1-2H3.
What are the key properties of methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate?
methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate has a molecular weight of 480.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[7-fluoro-1-hydroxy-5-(methylamino)-3-oxo-4H-naphthalen-2-yl]-2-oxoethyl]-3-(piperidin-1-ylmethyl)benzoate is sourced from PubChem (CID 159525477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).