tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane

C37H43N3O4 — CID 170979767

IUPACtert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc1)C2
InChIInChI=1S/C35H37N3O4.C2H6/c1-34(2,3)42-33(39)38-24-35(25-38)22-37(23-35)29-16-14-28(15-17-29)30-18-19-31(40-20-26-10-6-4-7-11-26)36-32(30)41-21-27-12-8-5-9-13-27;1-2/h4-19H,20-25H2,1-3H3;1-2H3
InChIKeyQXAXFVFTYKMELK-UHFFFAOYSA-N
MW593.77 g/mol
LogP7.99
Rot. Bonds8

About tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane

tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane (PubChem CID 170979767) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
PubChem CID170979767
Molecular FormulaC37H43N3O4
Molecular Weight593.77 g/mol
Exact Mass593.33
IUPAC Nametert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc1)C2
InChIInChI=1S/C35H37N3O4.C2H6/c1-34(2,3)42-33(39)38-24-35(25-38)22-37(23-35)29-16-14-28(15-17-29)30-18-19-31(40-20-26-10-6-4-7-11-26)36-32(30)41-21-27-12-8-5-9-13-27;1-2/h4-19H,20-25H2,1-3H3;1-2H3
InChIKeyQXAXFVFTYKMELK-UHFFFAOYSA-N
XLogP7.99
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane with MolForge

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Related Compounds

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-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl (1S,6R)-5-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 177363752
6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-6-azaspiro[3.4]octan-2-one
CID 172630666
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate
CID 178015431
tert-butyl N-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]carbamate
CID 166552767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane?
The IUPAC name of tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane (CID 170979767) is tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane?
The canonical SMILES for tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc1)C2.
What is the InChIKey of tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane?
The InChIKey is QXAXFVFTYKMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4.C2H6/c1-34(2,3)42-33(39)38-24-35(25-38)22-37(23-35)29-16-14-28(15-17-29)30-18-19-31(40-20-26-10-6-4-7-11-26)36-32(30)41-21-27-12-8-5-9-13-27;1-2/h4-19H,20-25H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane?
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane has a molecular weight of 593.77 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane is sourced from PubChem (CID 170979767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).