methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate

C22H28N2O4 — CID 163012014

IUPACmethyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5cc(OC)ccc5[C@]41CCN3CC2=CCO
InChIInChI=1S/C22H28N2O4/c1-23-17-10-14(27-2)4-5-16(17)22-7-8-24-12-13(6-9-25)15(11-18(24)20(22)23)19(22)21(26)28-3/h4-6,10,15,18-20,25H,7-9,11-12H2,1-3H3/t15-,18-,19+,20-,22-/m0/s1
InChIKeyZQACHVNLAJQQPP-RQMTUJCISA-N
MW384.48 g/mol
LogP1.57
Rot. Bonds3

About methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate

methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate (PubChem CID 163012014) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
PubChem CID163012014
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5cc(OC)ccc5[C@]41CCN3CC2=CCO
InChIInChI=1S/C22H28N2O4/c1-23-17-10-14(27-2)4-5-16(17)22-7-8-24-12-13(6-9-25)15(11-18(24)20(22)23)19(22)21(26)28-3/h4-6,10,15,18-20,25H,7-9,11-12H2,1-3H3/t15-,18-,19+,20-,22-/m0/s1
InChIKeyZQACHVNLAJQQPP-RQMTUJCISA-N
XLogP1.57
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate with MolForge

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Related Compounds

methyl (1R,9R,10S,12R,13E,18R)-13-ethylidene-5-methoxy-8-methyl-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 102477412
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 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 74030970
methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 101288210
methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 135028118
(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
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,10S,12R)-11-acetyloxy-10-amino-12-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 143061123
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;hydrochloride
CID 20831630
[(9R,11R,12R,19R)-12-ethyl-10-(ethylcarbamoyl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 70928586
11-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2(7),3,5,13-tetraen-10-ol
CID 143728473

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate?
The IUPAC name of methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate (CID 163012014) is methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate is COC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5cc(OC)ccc5[C@]41CCN3CC2=CCO.
What is the InChIKey of methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate?
The InChIKey is ZQACHVNLAJQQPP-RQMTUJCISA-N. The full InChI is InChI=1S/C22H28N2O4/c1-23-17-10-14(27-2)4-5-16(17)22-7-8-24-12-13(6-9-25)15(11-18(24)20(22)23)19(22)21(26)28-3/h4-6,10,15,18-20,25H,7-9,11-12H2,1-3H3/t15-,18-,19+,20-,22-/m0/s1.
What are the key properties of methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate?
methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate is sourced from PubChem (CID 163012014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).