tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H44ClN3O5 — CID 118960955

IUPACtert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cccc(Cl)c3OCc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3C)n2)CC1
InChIInChI=1S/C37H44ClN3O5/c1-6-44-35(42)27-17-19-40(20-18-27)33-12-8-11-32(39-33)30-9-7-10-31(38)34(30)45-24-29-14-13-28(23-25(29)2)26-15-21-41(22-16-26)36(43)46-37(3,4)5/h7-15,23,27H,6,16-22,24H2,1-5H3
InChIKeyQFSBUAQLGFRKMU-UHFFFAOYSA-N
MW646.23 g/mol
LogP8.09
Rot. Bonds8

About tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118960955) has the molecular formula C37H44ClN3O5 and a molecular weight of 646.23 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118960955
Molecular FormulaC37H44ClN3O5
Molecular Weight646.23 g/mol
Exact Mass645.30
IUPAC Nametert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cccc(Cl)c3OCc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3C)n2)CC1
InChIInChI=1S/C37H44ClN3O5/c1-6-44-35(42)27-17-19-40(20-18-27)33-12-8-11-32(39-33)30-9-7-10-31(38)34(30)45-24-29-14-13-28(23-25(29)2)26-15-21-41(22-16-26)36(43)46-37(3,4)5/h7-15,23,27H,6,16-22,24H2,1-5H3
InChIKeyQFSBUAQLGFRKMU-UHFFFAOYSA-N
XLogP8.09
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.23
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960828
tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681524
ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118960954
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 158793909
1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68870155
tert-butyl 7-[[2-[6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681509
ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118960899
1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68873607
tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172835767
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl 2-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130275317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118960955) is tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)C1CCN(c2cccc(-c3cccc(Cl)c3OCc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3C)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QFSBUAQLGFRKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN3O5/c1-6-44-35(42)27-17-19-40(20-18-27)33-12-8-11-32(39-33)30-9-7-10-31(38)34(30)45-24-29-14-13-28(23-25(29)2)26-15-21-41(22-16-26)36(43)46-37(3,4)5/h7-15,23,27H,6,16-22,24H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 646.23 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118960955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).