methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate

C22H20N2O3 — CID 163193290

IUPACmethyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate
SMILESC/C=C1\c2ccc(C=O)n2[C@@H]2C[C@H]1[C@@H](C(=O)OC)c1c2[nH]c2ccccc12
InChIInChI=1S/C22H20N2O3/c1-3-13-15-10-18(24-12(11-25)8-9-17(13)24)21-19(20(15)22(26)27-2)14-6-4-5-7-16(14)23-21/h3-9,11,15,18,20,23H,10H2,1-2H3/b13-3-/t15-,18-,20-/m1/s1
InChIKeyLMQWGENTCNSYQP-WHFMRHSRSA-N
MW360.41 g/mol
LogP4.06
Rot. Bonds2

About methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate

methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate (PubChem CID 163193290) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate
PubChem CID163193290
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Namemethyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate
SMILESC/C=C1\c2ccc(C=O)n2[C@@H]2C[C@H]1[C@@H](C(=O)OC)c1c2[nH]c2ccccc12
InChIInChI=1S/C22H20N2O3/c1-3-13-15-10-18(24-12(11-25)8-9-17(13)24)21-19(20(15)22(26)27-2)14-6-4-5-7-16(14)23-21/h3-9,11,15,18,20,23H,10H2,1-2H3/b13-3-/t15-,18-,20-/m1/s1
InChIKeyLMQWGENTCNSYQP-WHFMRHSRSA-N
XLogP4.06
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-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,11R,12R,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate
CID 134837076
methyl (1S,11S,12R,13E)-15-(2-acetyloxyethyl)-13-ethylidene-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 10738679
methyl 19-oxo-10,16-diazapentacyclo[11.5.1.02,16.03,11.04,9]nonadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 74348300
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
methyl (1R,2S,16E)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 135563728
dimethyl 5,6,7,12-tetrahydroindolo[3,2-c]carbazole-6,7-dicarboxylate
CID 100955123
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate
CID 57141236
methyl (1S,12R,14S,15E,18S)-15-ethylidene-10-[(1S,12R,14S,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 46881335
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl 18-hydroxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate
CID 14166904
methyl (15E)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6126436

Frequently Asked Questions

What is the IUPAC name of methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate?
The IUPAC name of methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate (CID 163193290) is methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate.
What is the SMILES notation for methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate?
The canonical SMILES for methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate is C/C=C1\c2ccc(C=O)n2[C@@H]2C[C@H]1[C@@H](C(=O)OC)c1c2[nH]c2ccccc12.
What is the InChIKey of methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate?
The InChIKey is LMQWGENTCNSYQP-WHFMRHSRSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-3-13-15-10-18(24-12(11-25)8-9-17(13)24)21-19(20(15)22(26)27-2)14-6-4-5-7-16(14)23-21/h3-9,11,15,18,20,23H,10H2,1-2H3/b13-3-/t15-,18-,20-/m1/s1.
What are the key properties of methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate?
methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate is sourced from PubChem (CID 163193290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).