tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate

C41H45N3O6 — CID 177016342

IUPACtert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate
SMILESCCC1(OC)CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc2ncc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2c1
InChIInChI=1S/C41H45N3O6/c1-6-40(47-5)28-44(38(45)50-39(2,3)4)22-21-41(40,46)33-17-19-35-31(24-33)23-32(25-42-35)34-18-20-36(48-26-29-13-9-7-10-14-29)43-37(34)49-27-30-15-11-8-12-16-30/h7-20,23-25,46H,6,21-22,26-28H2,1-5H3
InChIKeyPWBSKIFMTMBKLK-UHFFFAOYSA-N
MW675.83 g/mol
LogP8.08
Rot. Bonds10

About tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate (PubChem CID 177016342) has the molecular formula C41H45N3O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate
PubChem CID177016342
Molecular FormulaC41H45N3O6
Molecular Weight675.83 g/mol
Exact Mass675.33
IUPAC Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate
SMILESCCC1(OC)CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc2ncc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2c1
InChIInChI=1S/C41H45N3O6/c1-6-40(47-5)28-44(38(45)50-39(2,3)4)22-21-41(40,46)33-17-19-35-31(24-33)23-32(25-42-35)34-18-20-36(48-26-29-13-9-7-10-14-29)43-37(34)49-27-30-15-11-8-12-16-30/h7-20,23-25,46H,6,21-22,26-28H2,1-5H3
InChIKeyPWBSKIFMTMBKLK-UHFFFAOYSA-N
XLogP8.08
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate with MolForge

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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-[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]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 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 177016012
tert-butyl N-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]carbamate
CID 166552767
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-4-hydroxy-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 177017390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate (CID 177016342) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate is CCC1(OC)CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc2ncc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2c1.
What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate?
The InChIKey is PWBSKIFMTMBKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O6/c1-6-40(47-5)28-44(38(45)50-39(2,3)4)22-21-41(40,46)33-17-19-35-31(24-33)23-32(25-42-35)34-18-20-36(48-26-29-13-9-7-10-14-29)43-37(34)49-27-30-15-11-8-12-16-30/h7-20,23-25,46H,6,21-22,26-28H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate?
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate has a molecular weight of 675.83 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 177016342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).