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

C21H23IN2O2 — CID 122222049

IUPACmethyl (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
SMILESCC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccc(I)cc14)[C@@H]32
InChIInChI=1S/C21H23IN2O2/c1-3-20-7-4-9-24-10-8-21(19(20)24)15-11-13(22)5-6-16(15)23-17(21)14(12-20)18(25)26-2/h4-7,11,19,23H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeySMHUJNFKFFRECL-ACRUOGEOSA-N
MW462.33 g/mol
LogP3.83
Rot. Bonds2

About 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

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 (PubChem CID 122222049) has the molecular formula C21H23IN2O2 and a molecular weight of 462.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID122222049
Molecular FormulaC21H23IN2O2
Molecular Weight462.33 g/mol
Exact Mass462.08
IUPAC Namemethyl (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
SMILESCC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccc(I)cc14)[C@@H]32
InChIInChI=1S/C21H23IN2O2/c1-3-20-7-4-9-24-10-8-21(19(20)24)15-11-13(22)5-6-16(15)23-17(21)14(12-20)18(25)26-2/h4-7,11,19,23H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeySMHUJNFKFFRECL-ACRUOGEOSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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 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
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 (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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccc(I)cc14)[C@@H]32.
What is the InChIKey of 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?
The InChIKey is SMHUJNFKFFRECL-ACRUOGEOSA-N. The full InChI is InChI=1S/C21H23IN2O2/c1-3-20-7-4-9-24-10-8-21(19(20)24)15-11-13(22)5-6-16(15)23-17(21)14(12-20)18(25)26-2/h4-7,11,19,23H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.33 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122222049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).