tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C42H64N6O7 — CID 168903637

IUPACtert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OC2CCC2)c1.COC(=O)C(c1cc(N2CCC(C3(N4CCC(O)CC4)CC3)CC2)no1)C(C)C
InChIInChI=1S/C22H35N3O4.C20H29N3O3/c1-15(2)20(21(27)28-3)18-14-19(23-29-18)24-10-4-16(5-11-24)22(8-9-22)25-12-6-17(26)7-13-25;1-20(2,3)26-19(24)22-12-15-7-8-16(13-22)23(15)14-9-10-21-18(11-14)25-17-5-4-6-17/h14-17,20,26H,4-13H2,1-3H3;9-11,15-17H,4-8,12-13H2,1-3H3
InChIKeyKPWYRMSLHWNPOZ-UHFFFAOYSA-N
MW765.01 g/mol
LogP6.39
Rot. Bonds9

About tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 168903637) has the molecular formula C42H64N6O7 and a molecular weight of 765.01 g/mol. Its IUPAC name is tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID168903637
Molecular FormulaC42H64N6O7
Molecular Weight765.01 g/mol
Exact Mass764.48
IUPAC Nametert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OC2CCC2)c1.COC(=O)C(c1cc(N2CCC(C3(N4CCC(O)CC4)CC3)CC2)no1)C(C)C
InChIInChI=1S/C22H35N3O4.C20H29N3O3/c1-15(2)20(21(27)28-3)18-14-19(23-29-18)24-10-4-16(5-11-24)22(8-9-22)25-12-6-17(26)7-13-25;1-20(2,3)26-19(24)22-12-15-7-8-16(13-22)23(15)14-9-10-21-18(11-14)25-17-5-4-6-17/h14-17,20,26H,4-13H2,1-3H3;9-11,15-17H,4-8,12-13H2,1-3H3
InChIKeyKPWYRMSLHWNPOZ-UHFFFAOYSA-N
XLogP6.39
TPSA133.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.01
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate 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 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139530896
tert-butyl 3-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
CID 168999880
tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 168904014
tert-butyl 3-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]azetidine-1-carboxylate
CID 169000411
tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate
CID 168903586
methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168896589
tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139531215
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
3-methyl-2-[3-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]butanoic acid
CID 156885263
methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 156720083
lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide
CID 158534335
(2S,4R)-1-[(2R)-2-[3-[4-[[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146340220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 168903637) is tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OC2CCC2)c1.COC(=O)C(c1cc(N2CCC(C3(N4CCC(O)CC4)CC3)CC2)no1)C(C)C.
What is the InChIKey of tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is KPWYRMSLHWNPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4.C20H29N3O3/c1-15(2)20(21(27)28-3)18-14-19(23-29-18)24-10-4-16(5-11-24)22(8-9-22)25-12-6-17(26)7-13-25;1-20(2,3)26-19(24)22-12-15-7-8-16(13-22)23(15)14-9-10-21-18(11-14)25-17-5-4-6-17/h14-17,20,26H,4-13H2,1-3H3;9-11,15-17H,4-8,12-13H2,1-3H3.
What are the key properties of tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 765.01 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 168903637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).