methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate

C23H24N2O4 — CID 101150125

IUPACmethyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
SMILESCCOc1c2ccccc2nc2c3n(cc12)C[C@H]1[C@H](C)OC=C(C(=O)OC)[C@H]1C3
InChIInChI=1S/C23H24N2O4/c1-4-28-22-14-7-5-6-8-19(14)24-21-17(22)11-25-10-16-13(2)29-12-18(23(26)27-3)15(16)9-20(21)25/h5-8,11-13,15-16H,4,9-10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyJEJIIEVVNQCZES-BPUTZDHNSA-N
MW392.46 g/mol
LogP3.85
Rot. Bonds3

About methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate

methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate (PubChem CID 101150125) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate.

Molecular Properties

Compound Namemethyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
PubChem CID101150125
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
SMILESCCOc1c2ccccc2nc2c3n(cc12)C[C@H]1[C@H](C)OC=C(C(=O)OC)[C@H]1C3
InChIInChI=1S/C23H24N2O4/c1-4-28-22-14-7-5-6-8-19(14)24-21-17(22)11-25-10-16-13(2)29-12-18(23(26)27-3)15(16)9-20(21)25/h5-8,11-13,15-16H,4,9-10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyJEJIIEVVNQCZES-BPUTZDHNSA-N
XLogP3.85
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate?
The IUPAC name of methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate (CID 101150125) is methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate.
What is the SMILES notation for methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate?
The canonical SMILES for methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate is CCOc1c2ccccc2nc2c3n(cc12)C[C@H]1[C@H](C)OC=C(C(=O)OC)[C@H]1C3.
What is the InChIKey of methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate?
The InChIKey is JEJIIEVVNQCZES-BPUTZDHNSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-28-22-14-7-5-6-8-19(14)24-21-17(22)11-25-10-16-13(2)29-12-18(23(26)27-3)15(16)9-20(21)25/h5-8,11-13,15-16H,4,9-10H2,1-3H3/t13-,15-,16-/m0/s1.
What are the key properties of methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate?
methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate is sourced from PubChem (CID 101150125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).