methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

C27H30FN3O5 — CID 68822148

IUPACmethyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12)C(=O)N(C)C
InChIInChI=1S/C27H30FN3O5/c1-6-15(2)22(26(34)31(3)4)30-25(33)20-13-21(27(35)36-5)24(32)23-19(20)12-17(14-29-23)11-16-7-9-18(28)10-8-16/h7-10,12-15,22,32H,6,11H2,1-5H3,(H,30,33)/t15-,22-/m0/s1
InChIKeyLLCABGZLTKHZBF-NYHFZMIOSA-N
MW495.55 g/mol
LogP3.69
Rot. Bonds8

About methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (PubChem CID 68822148) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
PubChem CID68822148
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Namemethyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12)C(=O)N(C)C
InChIInChI=1S/C27H30FN3O5/c1-6-15(2)22(26(34)31(3)4)30-25(33)20-13-21(27(35)36-5)24(32)23-19(20)12-17(14-29-23)11-16-7-9-18(28)10-8-16/h7-10,12-15,22,32H,6,11H2,1-5H3,(H,30,33)/t15-,22-/m0/s1
InChIKeyLLCABGZLTKHZBF-NYHFZMIOSA-N
XLogP3.69
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate with MolForge

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Related Compounds

methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 69198130
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 68819675
methyl 5-(ethylcarbamoylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 91534837
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
CID 68821465
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The IUPAC name of methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (CID 68822148) is methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The canonical SMILES for methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is CC[C@H](C)[C@H](NC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12)C(=O)N(C)C.
What is the InChIKey of methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The InChIKey is LLCABGZLTKHZBF-NYHFZMIOSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-6-15(2)22(26(34)31(3)4)30-25(33)20-13-21(27(35)36-5)24(32)23-19(20)12-17(14-29-23)11-16-7-9-18(28)10-8-16/h7-10,12-15,22,32H,6,11H2,1-5H3,(H,30,33)/t15-,22-/m0/s1.
What are the key properties of methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is sourced from PubChem (CID 68822148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).