tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate

C24H29N5O4 — CID 86727535

IUPACtert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate
SMILESC=Cc1cn(C2(C)CN(C(=O)OC(C)(C)C)C2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13
InChIInChI=1S/C24H29N5O4/c1-7-15-10-28(24(6)12-27(13-24)22(31)33-23(3,4)5)17-9-18-19(8-16(15)17)32-11-20-25-26-21(30)14(2)29(18)20/h7-10,14H,1,11-13H2,2-6H3,(H,26,30)/t14-/m1/s1
InChIKeyVVQYBLOYEXNNKH-CQSZACIVSA-N
MW451.53 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate

tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate (PubChem CID 86727535) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate
PubChem CID86727535
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Nametert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate
SMILESC=Cc1cn(C2(C)CN(C(=O)OC(C)(C)C)C2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13
InChIInChI=1S/C24H29N5O4/c1-7-15-10-28(24(6)12-27(13-24)22(31)33-23(3,4)5)17-9-18-19(8-16(15)17)32-11-20-25-26-21(30)14(2)29(18)20/h7-10,14H,1,11-13H2,2-6H3,(H,26,30)/t14-/m1/s1
InChIKeyVVQYBLOYEXNNKH-CQSZACIVSA-N
XLogP3.28
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate (CID 86727535) is tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate is C=Cc1cn(C2(C)CN(C(=O)OC(C)(C)C)C2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13.
What is the InChIKey of tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate?
The InChIKey is VVQYBLOYEXNNKH-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-7-15-10-28(24(6)12-27(13-24)22(31)33-23(3,4)5)17-9-18-19(8-16(15)17)32-11-20-25-26-21(30)14(2)29(18)20/h7-10,14H,1,11-13H2,2-6H3,(H,26,30)/t14-/m1/s1.
What are the key properties of tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3R)-13-ethenyl-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]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 86727535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).