methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

C21H24N2O3 — CID 76513885

IUPACmethyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCCC12C=CCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccc(O)cc14)C32
InChIInChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-11-13(24)5-6-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3
InChIKeyBCQPXUWNKBYVDE-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.93
Rot. Bonds2

About methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (PubChem CID 76513885) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
PubChem CID76513885
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCCC12C=CCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccc(O)cc14)C32
InChIInChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-11-13(24)5-6-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3
InChIKeyBCQPXUWNKBYVDE-UHFFFAOYSA-N
XLogP2.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate with MolForge

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Related Compounds

methyl (1R,12R,19S)-12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 57333046
methyl (1R,12R,19S)-12-ethyl-4-iodo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 122222049
methyl (1R,12R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate;hydrochloride
CID 171035921
methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 25112179
methyl (1R,12R,19S)-12-ethyl-4-(2-phenylethynyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 122222056
methyl (1R,12R,19S)-6-azido-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 102035114
methyl 12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 85313827
methyl (1S,12S)-4-bromo-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 134865808
methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 14463021
methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 14463017
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

Frequently Asked Questions

What is the IUPAC name of methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The IUPAC name of methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (CID 76513885) is methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.
What is the SMILES notation for methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The canonical SMILES for methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is CCC12C=CCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccc(O)cc14)C32.
What is the InChIKey of methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The InChIKey is BCQPXUWNKBYVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-11-13(24)5-6-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3.
What are the key properties of methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 76513885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).