8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid

C25H28N2O5 — CID 174173089

IUPAC8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid
SMILESCc1cc(OC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(C(=O)O)c2cccnc12
InChIInChI=1S/C25H28N2O5/c1-16-13-20(21(23(28)29)19-11-8-12-26-22(16)19)31-15-18(14-17-9-6-5-7-10-17)27-24(30)32-25(2,3)4/h5-13,18H,14-15H2,1-4H3,(H,27,30)(H,28,29)/t18-/m1/s1
InChIKeyYZJABQNDFRYXKX-GOSISDBHSA-N
MW436.51 g/mol
LogP4.76
Rot. Bonds7

About 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid

8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid (PubChem CID 174173089) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid
PubChem CID174173089
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid
SMILESCc1cc(OC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(C(=O)O)c2cccnc12
InChIInChI=1S/C25H28N2O5/c1-16-13-20(21(23(28)29)19-11-8-12-26-22(16)19)31-15-18(14-17-9-6-5-7-10-17)27-24(30)32-25(2,3)4/h5-13,18H,14-15H2,1-4H3,(H,27,30)(H,28,29)/t18-/m1/s1
InChIKeyYZJABQNDFRYXKX-GOSISDBHSA-N
XLogP4.76
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid with MolForge

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Related Compounds

4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
CID 174204714
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid
CID 175481419
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate
CID 175481359
tert-butyl N-[1-[(5-methyl-3-pyridinyl)oxy]-3-phenylpropan-2-yl]carbamate;ethane
CID 145472824
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 175116528
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]carbamic acid
CID 69442567

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid?
The IUPAC name of 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid (CID 174173089) is 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid.
What is the SMILES notation for 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid?
The canonical SMILES for 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid is Cc1cc(OC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(C(=O)O)c2cccnc12.
What is the InChIKey of 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid?
The InChIKey is YZJABQNDFRYXKX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-16-13-20(21(23(28)29)19-11-8-12-26-22(16)19)31-15-18(14-17-9-6-5-7-10-17)27-24(30)32-25(2,3)4/h5-13,18H,14-15H2,1-4H3,(H,27,30)(H,28,29)/t18-/m1/s1.
What are the key properties of 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid?
8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid is sourced from PubChem (CID 174173089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).