methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate

C16H18N2O4 — CID 134953733

IUPACmethyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate
SMILESCOC(=O)N1CC[C@]2(O)c3ccccc3N3C(=O)CCC[C@]132
InChIInChI=1S/C16H18N2O4/c1-22-14(20)17-10-9-15(21)11-5-2-3-6-12(11)18-13(19)7-4-8-16(15,17)18/h2-3,5-6,21H,4,7-10H2,1H3/t15-,16-/m0/s1
InChIKeyNMMLEAKMNKODOZ-HOTGVXAUSA-N
MW302.33 g/mol
LogP1.57
Rot. Bonds

About methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate

methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate (PubChem CID 134953733) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate
PubChem CID134953733
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate
SMILESCOC(=O)N1CC[C@]2(O)c3ccccc3N3C(=O)CCC[C@]132
InChIInChI=1S/C16H18N2O4/c1-22-14(20)17-10-9-15(21)11-5-2-3-6-12(11)18-13(19)7-4-8-16(15,17)18/h2-3,5-6,21H,4,7-10H2,1H3/t15-,16-/m0/s1
InChIKeyNMMLEAKMNKODOZ-HOTGVXAUSA-N
XLogP1.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate (CID 134953733) is methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate is COC(=O)N1CC[C@]2(O)c3ccccc3N3C(=O)CCC[C@]132.
What is the InChIKey of methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate?
The InChIKey is NMMLEAKMNKODOZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-14(20)17-10-9-15(21)11-5-2-3-6-12(11)18-13(19)7-4-8-16(15,17)18/h2-3,5-6,21H,4,7-10H2,1H3/t15-,16-/m0/s1.
What are the key properties of methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate?
methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate is sourced from PubChem (CID 134953733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).