methyl (1R,9R,11S,15R,17S,19S)-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 162937128

IUPACmethyl (1R,9R,11S,15R,17S,19S)-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-GSQQLMLMSA-N
MW412.49 g/mol
LogP2.29
Rot. Bonds3

About methyl (1R,9R,11S,15R,17S,19S)-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,19S)-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 162937128) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (1R,9R,11S,15R,17S,19S)-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,19S)-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 CID162937128
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (1R,9R,11S,15R,17S,19S)-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-GSQQLMLMSA-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,19S)-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

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Related Compounds

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
methyl (1R,11S,14E,15S,17S)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 21126278
methyl (1R,9S,11S,15R,17S,19S)-14-ethylidene-5,6-dimethoxy-2-methyl-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162879163
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-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 163186991
methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 102116997
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
CID 46229160
methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate
CID 162964122
methyl (1R,2E,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate
CID 163185768
methyl (13E)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 14502838
methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 162903042
methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 5459048
methyl (1R,9S,11R,14E,15R,17S)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 46866082

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,11S,15R,17S,19S)-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,19S)-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 162937128) is methyl (1R,9R,11S,15R,17S,19S)-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,19S)-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,19S)-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,19S)-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-GSQQLMLMSA-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,19S)-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,19S)-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,19S)-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 162937128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).