tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate

C39H41N3O5 — CID 177016404

IUPACtert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc2cc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cnc12
InChIInChI=1S/C39H41N3O5/c1-27-21-32(39(44)17-19-42(20-18-39)37(43)47-38(2,3)4)23-30-22-31(24-40-35(27)30)33-15-16-34(45-25-28-11-7-5-8-12-28)41-36(33)46-26-29-13-9-6-10-14-29/h5-16,21-24,44H,17-20,25-26H2,1-4H3
InChIKeyMMPCDXSFIUUXNR-UHFFFAOYSA-N
MW631.77 g/mol
LogP7.98
Rot. Bonds8

About tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 177016404) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
PubChem CID177016404
Molecular FormulaC39H41N3O5
Molecular Weight631.77 g/mol
Exact Mass631.30
IUPAC Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc2cc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cnc12
InChIInChI=1S/C39H41N3O5/c1-27-21-32(39(44)17-19-42(20-18-39)37(43)47-38(2,3)4)23-30-22-31(24-40-35(27)30)33-15-16-34(45-25-28-11-7-5-8-12-28)41-36(33)46-26-29-13-9-6-10-14-29/h5-16,21-24,44H,17-20,25-26H2,1-4H3
InChIKeyMMPCDXSFIUUXNR-UHFFFAOYSA-N
XLogP7.98
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177016359
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-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl N-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]carbamate
CID 166552767
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177017144
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
CID 167478711
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate (CID 177016404) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate is Cc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc2cc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cnc12.
What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is MMPCDXSFIUUXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O5/c1-27-21-32(39(44)17-19-42(20-18-39)37(43)47-38(2,3)4)23-30-22-31(24-40-35(27)30)33-15-16-34(45-25-28-11-7-5-8-12-28)41-36(33)46-26-29-13-9-6-10-14-29/h5-16,21-24,44H,17-20,25-26H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 631.77 g/mol, XLogP of 7.98, 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]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 177016404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).