[6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid

C25H29N3O4 — CID 68829831

IUPAC[6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
SMILESCNC(=O)COc1ccc2nc(CC(C)C)c(CNC(=O)O)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C25H29N3O4/c1-15(2)11-22-20(13-27-25(30)31)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)28-22)32-14-23(29)26-4/h5-10,12,15,27H,11,13-14H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyKGQGBANOIVFEKL-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.30
Rot. Bonds8

About [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid

[6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid (PubChem CID 68829831) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
PubChem CID68829831
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
SMILESCNC(=O)COc1ccc2nc(CC(C)C)c(CNC(=O)O)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C25H29N3O4/c1-15(2)11-22-20(13-27-25(30)31)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)28-22)32-14-23(29)26-4/h5-10,12,15,27H,11,13-14H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyKGQGBANOIVFEKL-UHFFFAOYSA-N
XLogP4.30
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride
CID 68830038
[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
CID 68834233
methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
CID 90664828
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride
CID 68828690
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxypropanamide
CID 91246603
2-[3-(aminomethyl)-2-(2-methylpropyl)-4-phenylquinolin-6-yl]oxyacetamide
CID 56659853
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate
CID 87715905
2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile
CID 69154155
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate
CID 87590892
[5-(carbamoylamino)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69446209
(E)-3-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]prop-2-enoic acid
CID 68828211

Frequently Asked Questions

What is the IUPAC name of [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid?
The IUPAC name of [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid (CID 68829831) is [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid is CNC(=O)COc1ccc2nc(CC(C)C)c(CNC(=O)O)c(-c3ccc(C)cc3)c2c1.
What is the InChIKey of [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid?
The InChIKey is KGQGBANOIVFEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-15(2)11-22-20(13-27-25(30)31)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)28-22)32-14-23(29)26-4/h5-10,12,15,27H,11,13-14H2,1-4H3,(H,26,29)(H,30,31).
What are the key properties of [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid?
[6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid has a molecular weight of 435.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 68829831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).