methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate

C22H26N2O3 — CID 162859392

IUPACmethyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
SMILESCC=C1CN2[C@@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@@]2(c4ccccc4N(C)[C@H]32)[C@@H]1O
InChIInChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/t14-,16+,17-,18+,19-,21-,22+/m0/s1
InChIKeyDOUQNGAJTIRQPP-DWSSLUICSA-N
MW366.46 g/mol
LogP1.70
Rot. Bonds1

About methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate

methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate (PubChem CID 162859392) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
PubChem CID162859392
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
SMILESCC=C1CN2[C@@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@@]2(c4ccccc4N(C)[C@H]32)[C@@H]1O
InChIInChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/t14-,16+,17-,18+,19-,21-,22+/m0/s1
InChIKeyDOUQNGAJTIRQPP-DWSSLUICSA-N
XLogP1.70
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate with MolForge

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Related Compounds

methyl (9S,10S,12S,13E,16S,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 134716704
methyl (13Z)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 5364058
methyl 18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 541345
methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162913803
methyl (1R,9S,10S,12S,16S,17R,18S)-18-(3,4-dimethoxybenzoyl)oxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162956355
methyl 13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162818751
methyl (1R,9S,10S,12S,13Z,16S,18S)-18-acetyloxy-8-(3,4-dimethoxybenzoyl)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 70692136
methyl 18-acetyloxy-13-ethylidene-8-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 74412733
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 9-ethylidene-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624294
(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol
CID 162999296
(9S,10S,12S,13E,17S,18R)-13-ethylidene-17-(hydroxymethyl)-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
CID 11738843

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
The IUPAC name of methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate (CID 162859392) is methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate.
What is the SMILES notation for methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
The canonical SMILES for methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate is CC=C1CN2[C@@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@@]2(c4ccccc4N(C)[C@H]32)[C@@H]1O.
What is the InChIKey of methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
The InChIKey is DOUQNGAJTIRQPP-DWSSLUICSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/t14-,16+,17-,18+,19-,21-,22+/m0/s1.
What are the key properties of methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate is sourced from PubChem (CID 162859392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).