methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate

C22H26N2O5 — CID 97046636

IUPACmethyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate
SMILESCC[C@]12C[C@]3(C(=O)OC)O[C@H]1[C@@H](O)CN1CCc4c(n3c3cc(OC)ccc43)[C@H]12
InChIInChI=1S/C22H26N2O5/c1-4-21-11-22(20(26)28-3)24-15-9-12(27-2)5-6-13(15)14-7-8-23(18(21)17(14)24)10-16(25)19(21)29-22/h5-6,9,16,18-19,25H,4,7-8,10-11H2,1-3H3/t16-,18-,19-,21+,22+/m0/s1
InChIKeyDFVNOPYNGMIZGL-OWUOWLPPSA-N
MW398.46 g/mol
LogP1.95
Rot. Bonds3

About methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate

methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate (PubChem CID 97046636) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate
PubChem CID97046636
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate
SMILESCC[C@]12C[C@]3(C(=O)OC)O[C@H]1[C@@H](O)CN1CCc4c(n3c3cc(OC)ccc43)[C@H]12
InChIInChI=1S/C22H26N2O5/c1-4-21-11-22(20(26)28-3)24-15-9-12(27-2)5-6-13(15)14-7-8-23(18(21)17(14)24)10-16(25)19(21)29-22/h5-6,9,16,18-19,25H,4,7-8,10-11H2,1-3H3/t16-,18-,19-,21+,22+/m0/s1
InChIKeyDFVNOPYNGMIZGL-OWUOWLPPSA-N
XLogP1.95
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 101436138
methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 101436140
methyl (15R,17R)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 16757745
methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate
CID 15518188
methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol
CID 68622500
(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene
CID 157338833
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 70557613
methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 123231492
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl (13E,14S,16S,18S)-18-(acetyloxymethyl)-13-ethylidene-5-methoxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2(7),3,5,8(17)-tetraene-18-carboxylate
CID 20831101
N,N-dibutyl-2-(7-methoxy-2,2-dimethyl-3,4-dihydro-1H-carbazol-9-yl)acetamide
CID 57438515

Frequently Asked Questions

What is the IUPAC name of methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate?
The IUPAC name of methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate (CID 97046636) is methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate.
What is the SMILES notation for methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate?
The canonical SMILES for methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate is CC[C@]12C[C@]3(C(=O)OC)O[C@H]1[C@@H](O)CN1CCc4c(n3c3cc(OC)ccc43)[C@H]12.
What is the InChIKey of methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate?
The InChIKey is DFVNOPYNGMIZGL-OWUOWLPPSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-21-11-22(20(26)28-3)24-15-9-12(27-2)5-6-13(15)14-7-8-23(18(21)17(14)24)10-16(25)19(21)29-22/h5-6,9,16,18-19,25H,4,7-8,10-11H2,1-3H3/t16-,18-,19-,21+,22+/m0/s1.
What are the key properties of methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate?
methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate is sourced from PubChem (CID 97046636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).