benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate

C27H31NO4 — CID 102526227

IUPACbenzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate
SMILESCCO[C@@H]1CC(=O)C(C)(C)[C@@]23CCC[C@@]12c1ccccc1N3C(=O)OCc1ccccc1
InChIInChI=1S/C27H31NO4/c1-4-31-23-17-22(29)25(2,3)27-16-10-15-26(23,27)20-13-8-9-14-21(20)28(27)24(30)32-18-19-11-6-5-7-12-19/h5-9,11-14,23H,4,10,15-18H2,1-3H3/t23-,26-,27+/m1/s1
InChIKeyCZDORRQRCJKJTM-MVNQZMKCSA-N
MW433.55 g/mol
LogP5.41
Rot. Bonds4

About benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate

benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate (PubChem CID 102526227) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate
PubChem CID102526227
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Namebenzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate
SMILESCCO[C@@H]1CC(=O)C(C)(C)[C@@]23CCC[C@@]12c1ccccc1N3C(=O)OCc1ccccc1
InChIInChI=1S/C27H31NO4/c1-4-31-23-17-22(29)25(2,3)27-16-10-15-26(23,27)20-13-8-9-14-21(20)28(27)24(30)32-18-19-11-6-5-7-12-19/h5-9,11-14,23H,4,10,15-18H2,1-3H3/t23-,26-,27+/m1/s1
InChIKeyCZDORRQRCJKJTM-MVNQZMKCSA-N
XLogP5.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate?
The IUPAC name of benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate (CID 102526227) is benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate.
What is the SMILES notation for benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate?
The canonical SMILES for benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate is CCO[C@@H]1CC(=O)C(C)(C)[C@@]23CCC[C@@]12c1ccccc1N3C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate?
The InChIKey is CZDORRQRCJKJTM-MVNQZMKCSA-N. The full InChI is InChI=1S/C27H31NO4/c1-4-31-23-17-22(29)25(2,3)27-16-10-15-26(23,27)20-13-8-9-14-21(20)28(27)24(30)32-18-19-11-6-5-7-12-19/h5-9,11-14,23H,4,10,15-18H2,1-3H3/t23-,26-,27+/m1/s1.
What are the key properties of benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate?
benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,9R,13R)-13-ethoxy-10,10-dimethyl-11-oxo-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 102526227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).