methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

C20H22N2O4 — CID 23251208

IUPACmethyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@](O)(C(C)=O)[C@@H]1C[C@H]23
InChIInChI=1S/C20H22N2O4/c1-11(23)20(25)10-22-8-7-19-12-5-3-4-6-14(12)21-17(19)16(18(24)26-2)13(20)9-15(19)22/h3-6,13,15,21,25H,7-10H2,1-2H3/t13-,15+,19-,20-/m1/s1
InChIKeyKTEDEOXQNICGRJ-CTNSEHHHSA-N
MW354.41 g/mol
LogP1.20
Rot. Bonds2

About methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 23251208) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID23251208
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@](O)(C(C)=O)[C@@H]1C[C@H]23
InChIInChI=1S/C20H22N2O4/c1-11(23)20(25)10-22-8-7-19-12-5-3-4-6-14(12)21-17(19)16(18(24)26-2)13(20)9-15(19)22/h3-6,13,15,21,25H,7-10H2,1-2H3/t13-,15+,19-,20-/m1/s1
InChIKeyKTEDEOXQNICGRJ-CTNSEHHHSA-N
XLogP1.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate (CID 23251208) is methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@](O)(C(C)=O)[C@@H]1C[C@H]23.
What is the InChIKey of methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is KTEDEOXQNICGRJ-CTNSEHHHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-11(23)20(25)10-22-8-7-19-12-5-3-4-6-14(12)21-17(19)16(18(24)26-2)13(20)9-15(19)22/h3-6,13,15,21,25H,7-10H2,1-2H3/t13-,15+,19-,20-/m1/s1.
What are the key properties of methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 23251208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).