methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

C35H34FN5O6 — CID 91156445

IUPACmethyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](Cc2cn(COCc3ccccc3)cn2)C(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C35H34FN5O6/c1-40(2)34(44)30(15-26-18-41(20-38-26)21-47-19-23-7-5-4-6-8-23)39-33(43)28-16-29(35(45)46-3)32(42)31-27(28)14-24(17-37-31)13-22-9-11-25(36)12-10-22/h4-12,14,16-18,20,30,42H,13,15,19,21H2,1-3H3,(H,39,43)/t30-/m0/s1
InChIKeyOMBONDZEAKQBJP-PMERELPUSA-N
MW639.68 g/mol
LogP4.26
Rot. Bonds12

About methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (PubChem CID 91156445) has the molecular formula C35H34FN5O6 and a molecular weight of 639.68 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
PubChem CID91156445
Molecular FormulaC35H34FN5O6
Molecular Weight639.68 g/mol
Exact Mass639.25
IUPAC Namemethyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](Cc2cn(COCc3ccccc3)cn2)C(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C35H34FN5O6/c1-40(2)34(44)30(15-26-18-41(20-38-26)21-47-19-23-7-5-4-6-8-23)39-33(43)28-16-29(35(45)46-3)32(42)31-27(28)14-24(17-37-31)13-22-9-11-25(36)12-10-22/h4-12,14,16-18,20,30,42H,13,15,19,21H2,1-3H3,(H,39,43)/t30-/m0/s1
InChIKeyOMBONDZEAKQBJP-PMERELPUSA-N
XLogP4.26
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The IUPAC name of methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (CID 91156445) is methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is COC(=O)c1cc(C(=O)N[C@@H](Cc2cn(COCc3ccccc3)cn2)C(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The InChIKey is OMBONDZEAKQBJP-PMERELPUSA-N. The full InChI is InChI=1S/C35H34FN5O6/c1-40(2)34(44)30(15-26-18-41(20-38-26)21-47-19-23-7-5-4-6-8-23)39-33(43)28-16-29(35(45)46-3)32(42)31-27(28)14-24(17-37-31)13-22-9-11-25(36)12-10-22/h4-12,14,16-18,20,30,42H,13,15,19,21H2,1-3H3,(H,39,43)/t30-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate has a molecular weight of 639.68 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-(dimethylamino)-1-oxo-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is sourced from PubChem (CID 91156445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).