methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

C23H28N2O5 — CID 162937126

IUPACmethyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
SMILESCC=C1CN2[C@@H]3C[C@@]45c6cc(OC)c(OC)cc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@H]5C(=O)OC
InChIInChI=1S/C23H28N2O5/c1-6-12-11-25-18-7-13(12)20(21(26)29-5)22-10-19(25)30-23(18,22)24(2)15-9-17(28-4)16(27-3)8-14(15)22/h6,8-9,13,18-20H,7,10-11H2,1-5H3/t13-,18-,19-,20-,22-,23-/m0/s1
InChIKeyIMTNXQPCOHYKEO-ZFCPVZSGSA-N
MW412.49 g/mol
LogP2.29
Rot. Bonds3

About methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate (PubChem CID 162937126) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
PubChem CID162937126
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
SMILESCC=C1CN2[C@@H]3C[C@@]45c6cc(OC)c(OC)cc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@H]5C(=O)OC
InChIInChI=1S/C23H28N2O5/c1-6-12-11-25-18-7-13(12)20(21(26)29-5)22-10-19(25)30-23(18,22)24(2)15-9-17(28-4)16(27-3)8-14(15)22/h6,8-9,13,18-20H,7,10-11H2,1-5H3/t13-,18-,19-,20-,22-,23-/m0/s1
InChIKeyIMTNXQPCOHYKEO-ZFCPVZSGSA-N
XLogP2.29
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
The IUPAC name of methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate (CID 162937126) is methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate.
What is the SMILES notation for methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
The canonical SMILES for methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate is CC=C1CN2[C@@H]3C[C@@]45c6cc(OC)c(OC)cc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@H]5C(=O)OC.
What is the InChIKey of methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
The InChIKey is IMTNXQPCOHYKEO-ZFCPVZSGSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-6-12-11-25-18-7-13(12)20(21(26)29-5)22-10-19(25)30-23(18,22)24(2)15-9-17(28-4)16(27-3)8-14(15)22/h6,8-9,13,18-20H,7,10-11H2,1-5H3/t13-,18-,19-,20-,22-,23-/m0/s1.
What are the key properties of methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate is sourced from PubChem (CID 162937126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).