ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate

C25H26N2O4 — CID 11732515

IUPACethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate
SMILESCCOC(=O)[C@H]1Cc2c3n(c4ccc(OC)cc24)C(=O)CC[C@@H]3N1Cc1ccccc1
InChIInChI=1S/C25H26N2O4/c1-3-31-25(29)22-14-19-18-13-17(30-2)9-10-20(18)27-23(28)12-11-21(24(19)27)26(22)15-16-7-5-4-6-8-16/h4-10,13,21-22H,3,11-12,14-15H2,1-2H3/t21-,22+/m0/s1
InChIKeyHZSHALMAZOZXRT-FCHUYYIVSA-N
MW418.49 g/mol
LogP4.11
Rot. Bonds5

About ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate

ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate (PubChem CID 11732515) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate.

Molecular Properties

Compound Nameethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate
PubChem CID11732515
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nameethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate
SMILESCCOC(=O)[C@H]1Cc2c3n(c4ccc(OC)cc24)C(=O)CC[C@@H]3N1Cc1ccccc1
InChIInChI=1S/C25H26N2O4/c1-3-31-25(29)22-14-19-18-13-17(30-2)9-10-20(18)27-23(28)12-11-21(24(19)27)26(22)15-16-7-5-4-6-8-16/h4-10,13,21-22H,3,11-12,14-15H2,1-2H3/t21-,22+/m0/s1
InChIKeyHZSHALMAZOZXRT-FCHUYYIVSA-N
XLogP4.11
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate?
The IUPAC name of ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate (CID 11732515) is ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate.
What is the SMILES notation for ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate?
The canonical SMILES for ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate is CCOC(=O)[C@H]1Cc2c3n(c4ccc(OC)cc24)C(=O)CC[C@@H]3N1Cc1ccccc1.
What is the InChIKey of ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate?
The InChIKey is HZSHALMAZOZXRT-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-3-31-25(29)22-14-19-18-13-17(30-2)9-10-20(18)27-23(28)12-11-21(24(19)27)26(22)15-16-7-5-4-6-8-16/h4-10,13,21-22H,3,11-12,14-15H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate?
ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,7R)-6-benzyl-12-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-7-carboxylate is sourced from PubChem (CID 11732515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).