methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate

C36H36F2N4O6 — CID 140836912

IUPACmethyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
SMILESCOCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C(=O)OC)C3)c2c1
InChIInChI=1S/C36H36F2N4O6/c1-36(2,3)48-35(44)41-31-11-12-42(19-29(31)34(43)46-5)32-27-15-21(26-8-6-7-22(17-39)33(26)47-20-45-4)9-10-30(27)40-18-28(32)23-13-24(37)16-25(38)14-23/h6-10,13-16,18,29,31H,11-12,19-20H2,1-5H3,(H,41,44)/t29-,31-/m1/s1
InChIKeyITUZNEKWRSTSBL-BVRKHOPBSA-N
MW658.70 g/mol
LogP6.59
Rot. Bonds8

About methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate

methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate (PubChem CID 140836912) has the molecular formula C36H36F2N4O6 and a molecular weight of 658.70 g/mol. Its IUPAC name is methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
PubChem CID140836912
Molecular FormulaC36H36F2N4O6
Molecular Weight658.70 g/mol
Exact Mass658.26
IUPAC Namemethyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
SMILESCOCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C(=O)OC)C3)c2c1
InChIInChI=1S/C36H36F2N4O6/c1-36(2,3)48-35(44)41-31-11-12-42(19-29(31)34(43)46-5)32-27-15-21(26-8-6-7-22(17-39)33(26)47-20-45-4)9-10-30(27)40-18-28(32)23-13-24(37)16-25(38)14-23/h6-10,13-16,18,29,31H,11-12,19-20H2,1-5H3,(H,41,44)/t29-,31-/m1/s1
InChIKeyITUZNEKWRSTSBL-BVRKHOPBSA-N
XLogP6.59
TPSA123.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836899
[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate
CID 140837188
3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile
CID 140844138
methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate
CID 134180097
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308
(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 134180102
3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
CID 145443367
tert-butyl N-[1-[6-chloro-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836933
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
CID 140837011
[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl] 3-methoxypropanoate
CID 134179828
tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
CID 140837176
2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 134180099

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate (CID 140836912) is methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate is COCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C(=O)OC)C3)c2c1.
What is the InChIKey of methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
The InChIKey is ITUZNEKWRSTSBL-BVRKHOPBSA-N. The full InChI is InChI=1S/C36H36F2N4O6/c1-36(2,3)48-35(44)41-31-11-12-42(19-29(31)34(43)46-5)32-27-15-21(26-8-6-7-22(17-39)33(26)47-20-45-4)9-10-30(27)40-18-28(32)23-13-24(37)16-25(38)14-23/h6-10,13-16,18,29,31H,11-12,19-20H2,1-5H3,(H,41,44)/t29-,31-/m1/s1.
What are the key properties of methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate has a molecular weight of 658.70 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate is sourced from PubChem (CID 140836912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).