methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate

C31H36FN3O5 — CID 169122685

IUPACmethyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate
SMILESCOC(=O)CNc1c(OCc2ccccc2)nc2c(c1F)CC(N(Cc1ccccc1)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C31H36FN3O5/c1-31(2,3)40-30(37)35(19-21-11-7-5-8-12-21)23-15-16-25-24(17-23)27(32)28(33-18-26(36)38-4)29(34-25)39-20-22-13-9-6-10-14-22/h5-14,23,33H,15-20H2,1-4H3
InChIKeyHYKQBJGRLBMHST-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.68
Rot. Bonds9

About methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate

methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate (PubChem CID 169122685) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate
PubChem CID169122685
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Namemethyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate
SMILESCOC(=O)CNc1c(OCc2ccccc2)nc2c(c1F)CC(N(Cc1ccccc1)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C31H36FN3O5/c1-31(2,3)40-30(37)35(19-21-11-7-5-8-12-21)23-15-16-25-24(17-23)27(32)28(33-18-26(36)38-4)29(34-25)39-20-22-13-9-6-10-14-22/h5-14,23,33H,15-20H2,1-4H3
InChIKeyHYKQBJGRLBMHST-UHFFFAOYSA-N
XLogP5.68
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate
CID 169122688
tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate
CID 162756790
tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate
CID 137480660
methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]amino]acetate
CID 168884334
5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate
CID 176508313
methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate
CID 158492061
tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate
CID 18007435

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate?
The IUPAC name of methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate (CID 169122685) is methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate is COC(=O)CNc1c(OCc2ccccc2)nc2c(c1F)CC(N(Cc1ccccc1)C(=O)OC(C)(C)C)CC2.
What is the InChIKey of methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate?
The InChIKey is HYKQBJGRLBMHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-31(2,3)40-30(37)35(19-21-11-7-5-8-12-21)23-15-16-25-24(17-23)27(32)28(33-18-26(36)38-4)29(34-25)39-20-22-13-9-6-10-14-22/h5-14,23,33H,15-20H2,1-4H3.
What are the key properties of methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate?
methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate has a molecular weight of 549.64 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate is sourced from PubChem (CID 169122685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).