tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate

C38H38ClN3O5 — CID 177016359

IUPACtert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc3nc(Cl)c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3c2)CC1
InChIInChI=1S/C38H38ClN3O5/c1-37(2,3)47-36(43)42-20-18-38(44,19-21-42)29-14-16-32-28(22-29)23-31(34(39)40-32)30-15-17-33(45-24-26-10-6-4-7-11-26)41-35(30)46-25-27-12-8-5-9-13-27/h4-17,22-23,44H,18-21,24-25H2,1-3H3
InChIKeyTWBPEYLKSITMAF-UHFFFAOYSA-N
MW652.19 g/mol
LogP8.33
Rot. Bonds8

About tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 177016359) has the molecular formula C38H38ClN3O5 and a molecular weight of 652.19 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
PubChem CID177016359
Molecular FormulaC38H38ClN3O5
Molecular Weight652.19 g/mol
Exact Mass651.25
IUPAC Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc3nc(Cl)c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3c2)CC1
InChIInChI=1S/C38H38ClN3O5/c1-37(2,3)47-36(43)42-20-18-38(44,19-21-42)29-14-16-32-28(22-29)23-31(34(39)40-32)30-15-17-33(45-24-26-10-6-4-7-11-26)41-35(30)46-25-27-12-8-5-9-13-27/h4-17,22-23,44H,18-21,24-25H2,1-3H3
InChIKeyTWBPEYLKSITMAF-UHFFFAOYSA-N
XLogP8.33
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-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-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177016404
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 177016342
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate
CID 178161213
tert-butyl 4-[3-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperazine-1-carboxylate
CID 170625591
tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
CID 169265542
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate (CID 177016359) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccc3nc(Cl)c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is TWBPEYLKSITMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClN3O5/c1-37(2,3)47-36(43)42-20-18-38(44,19-21-42)29-14-16-32-28(22-29)23-31(34(39)40-32)30-15-17-33(45-24-26-10-6-4-7-11-26)41-35(30)46-25-27-12-8-5-9-13-27/h4-17,22-23,44H,18-21,24-25H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 652.19 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 177016359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).