methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C22H28N2O5 — CID 578413

IUPACmethyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESCCC12C=CCN3CCC4(c5ccc(OC)cc5NC4C(O)(C(=O)OC)C1O)C32
InChIInChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(17(20)24)14-7-6-13(28-2)12-15(14)23-16(21)22(27,18(20)25)19(26)29-3/h5-8,12,16-18,23,25,27H,4,9-11H2,1-3H3
InChIKeyZBDRKCRKTQSXAO-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.05
Rot. Bonds3

About methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 578413) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
PubChem CID578413
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESCCC12C=CCN3CCC4(c5ccc(OC)cc5NC4C(O)(C(=O)OC)C1O)C32
InChIInChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(17(20)24)14-7-6-13(28-2)12-15(14)23-16(21)22(27,18(20)25)19(26)29-3/h5-8,12,16-18,23,25,27H,4,9-11H2,1-3H3
InChIKeyZBDRKCRKTQSXAO-UHFFFAOYSA-N
XLogP1.05
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-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

Related Compounds

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;hydrochloride
CID 20831630
[(9R,11R,12R,19R)-12-ethyl-10-(ethylcarbamoyl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 70928586
methyl (1R,10S,12R)-11-acetyloxy-10-amino-12-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 143061123
methyl (1S,9S,10R,11R,12R,19S)-11-acetyloxy-12-butyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 124723333
[(1R,9R,10S,11R,12R)-10-[(cyclopropanecarbonylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 59315643
[5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide
CID 172994561
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 159343834
[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl cyclopropanecarboxylate
CID 25135697
methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 135028118
methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 100953816
[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propoxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 25135803
methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 45266653

Frequently Asked Questions

What is the IUPAC name of methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The IUPAC name of methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 578413) is methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The canonical SMILES for methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CCC12C=CCN3CCC4(c5ccc(OC)cc5NC4C(O)(C(=O)OC)C1O)C32.
What is the InChIKey of methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The InChIKey is ZBDRKCRKTQSXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(17(20)24)14-7-6-13(28-2)12-15(14)23-16(21)22(27,18(20)25)19(26)29-3/h5-8,12,16-18,23,25,27H,4,9-11H2,1-3H3.
What are the key properties of methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 578413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).