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

C38H42N4O4 — CID 177363752

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)C2)[C@@H]2C[C@@H]21
InChIInChI=1S/C38H42N4O4/c1-38(2,3)46-37(43)42-21-20-41(33-22-34(33)42)31-23-40(24-31)30-16-14-29(15-17-30)32-18-19-35(44-25-27-10-6-4-7-11-27)39-36(32)45-26-28-12-8-5-9-13-28/h4-19,31,33-34H,20-26H2,1-3H3/t33-,34+/m1/s1
InChIKeySCDXEHKPUKREQB-NOCHOARKSA-N
MW618.78 g/mol
LogP6.79
Rot. Bonds9

About 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

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 (PubChem CID 177363752) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177363752
Molecular FormulaC38H42N4O4
Molecular Weight618.78 g/mol
Exact Mass618.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)C2)[C@@H]2C[C@@H]21
InChIInChI=1S/C38H42N4O4/c1-38(2,3)46-37(43)42-21-20-41(33-22-34(33)42)31-23-40(24-31)30-16-14-29(15-17-30)32-18-19-35(44-25-27-10-6-4-7-11-27)39-36(32)45-26-28-12-8-5-9-13-28/h4-19,31,33-34H,20-26H2,1-3H3/t33-,34+/m1/s1
InChIKeySCDXEHKPUKREQB-NOCHOARKSA-N
XLogP6.79
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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 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 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
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 N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate
CID 178015431
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine
CID 171491745
[(2R)-4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]morpholin-2-yl]methanol
CID 176885958
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-4-butylpiperazine
CID 175796163
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 (1S,6R)-5-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(C2CN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)C2)[C@@H]2C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is SCDXEHKPUKREQB-NOCHOARKSA-N. The full InChI is InChI=1S/C38H42N4O4/c1-38(2,3)46-37(43)42-21-20-41(33-22-34(33)42)31-23-40(24-31)30-16-14-29(15-17-30)32-18-19-35(44-25-27-10-6-4-7-11-27)39-36(32)45-26-28-12-8-5-9-13-28/h4-19,31,33-34H,20-26H2,1-3H3/t33-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 618.78 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177363752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).