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

C22H26N2O3 — CID 134716704

IUPACmethyl (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
SMILESC/C=C1/CN2[C@H]3CC45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1C3(C(=O)OC)[C@H]5O
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/b12-4-/t14-,16-,17-,18+,19-,21?,22?/m0/s1
InChIKeyDOUQNGAJTIRQPP-NPWUBBBWSA-N
MW366.46 g/mol
LogP1.70
Rot. Bonds1

About 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

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 (PubChem CID 134716704) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134716704
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (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
SMILESC/C=C1/CN2[C@H]3CC45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1C3(C(=O)OC)[C@H]5O
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/b12-4-/t14-,16-,17-,18+,19-,21?,22?/m0/s1
InChIKeyDOUQNGAJTIRQPP-NPWUBBBWSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/CN2[C@H]3CC45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1C3(C(=O)OC)[C@H]5O.
What is the InChIKey of 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?
The InChIKey is DOUQNGAJTIRQPP-NPWUBBBWSA-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/b12-4-/t14-,16-,17-,18+,19-,21?,22?/m0/s1.
What are the key properties of 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?
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 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 (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 is sourced from PubChem (CID 134716704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).