tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate

C22H27N5O4 — CID 86727527

IUPACtert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate
SMILESC[C@@H]1C(=O)NN=C2COc3cc4ccn(C5(C)CN(C(=O)OC(C)(C)C)C5)c4cc3N21
InChIInChI=1S/C22H27N5O4/c1-13-19(28)24-23-18-10-30-17-8-14-6-7-26(15(14)9-16(17)27(13)18)22(5)11-25(12-22)20(29)31-21(2,3)4/h6-9,13H,10-12H2,1-5H3,(H,24,28)/t13-/m1/s1
InChIKeyGLKUPFAQUNOONW-CYBMUJFWSA-N
MW425.49 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate

tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate (PubChem CID 86727527) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate
PubChem CID86727527
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nametert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate
SMILESC[C@@H]1C(=O)NN=C2COc3cc4ccn(C5(C)CN(C(=O)OC(C)(C)C)C5)c4cc3N21
InChIInChI=1S/C22H27N5O4/c1-13-19(28)24-23-18-10-30-17-8-14-6-7-26(15(14)9-16(17)27(13)18)22(5)11-25(12-22)20(29)31-21(2,3)4/h6-9,13H,10-12H2,1-5H3,(H,24,28)/t13-/m1/s1
InChIKeyGLKUPFAQUNOONW-CYBMUJFWSA-N
XLogP2.64
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate (CID 86727527) is tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate is C[C@@H]1C(=O)NN=C2COc3cc4ccn(C5(C)CN(C(=O)OC(C)(C)C)C5)c4cc3N21.
What is the InChIKey of tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate?
The InChIKey is GLKUPFAQUNOONW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-13-19(28)24-23-18-10-30-17-8-14-6-7-26(15(14)9-16(17)27(13)18)22(5)11-25(12-22)20(29)31-21(2,3)4/h6-9,13H,10-12H2,1-5H3,(H,24,28)/t13-/m1/s1.
What are the key properties of tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate?
tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-[(3R)-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]azetidine-1-carboxylate is sourced from PubChem (CID 86727527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).