methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate

C21H28N2O3 — CID 173447867

IUPACmethyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate
SMILESCC[C@]12CC[C@H]3Nc4ccccc4[C@]34CCN(CCC1(O)C(=O)OC)[C@@H]42
InChIInChI=1S/C21H28N2O3/c1-3-19-9-8-16-20(14-6-4-5-7-15(14)22-16)10-12-23(17(19)20)13-11-21(19,25)18(24)26-2/h4-7,16-17,22,25H,3,8-13H2,1-2H3/t16-,17-,19-,20-,21?/m1/s1
InChIKeyQNYLTJKVEKEAHD-FBPXKZGXSA-N
MW356.47 g/mol
LogP2.29
Rot. Bonds2

About methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate

methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate (PubChem CID 173447867) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate
PubChem CID173447867
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate
SMILESCC[C@]12CC[C@H]3Nc4ccccc4[C@]34CCN(CCC1(O)C(=O)OC)[C@@H]42
InChIInChI=1S/C21H28N2O3/c1-3-19-9-8-16-20(14-6-4-5-7-15(14)22-16)10-12-23(17(19)20)13-11-21(19,25)18(24)26-2/h4-7,16-17,22,25H,3,8-13H2,1-2H3/t16-,17-,19-,20-,21?/m1/s1
InChIKeyQNYLTJKVEKEAHD-FBPXKZGXSA-N
XLogP2.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
CID 139050168
(1S,9S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
CID 10085201
methyl (1S,9S,10S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 10427389
methyl (1S,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
CID 15885170
methyl (1R,11R,12S,17S)-12-ethyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10860758
methyl (1S,9S,10S,11S,12S,17S)-12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carboxylate
CID 134860730
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl (1R,9R,10S,11S,12R,13R,19R)-12-ethyl-11-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 162873025
methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 139114739
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate
CID 587926

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate?
The IUPAC name of methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate (CID 173447867) is methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate?
The canonical SMILES for methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate is CC[C@]12CC[C@H]3Nc4ccccc4[C@]34CCN(CCC1(O)C(=O)OC)[C@@H]42.
What is the InChIKey of methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate?
The InChIKey is QNYLTJKVEKEAHD-FBPXKZGXSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-19-9-8-16-20(14-6-4-5-7-15(14)22-16)10-12-23(17(19)20)13-11-21(19,25)18(24)26-2/h4-7,16-17,22,25H,3,8-13H2,1-2H3/t16-,17-,19-,20-,21?/m1/s1.
What are the key properties of methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate?
methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 173447867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).