methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

C23H28N2O4 — CID 74766726

IUPACmethyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)OC)CCN(C2)[C@@H]13
InChIInChI=1S/C23H28N2O4/c1-4-15-9-14-10-19-21(15)24(12-14)8-7-17-18-11-16(29-13(2)26)5-6-20(18)25(22(17)19)23(27)28-3/h5-6,11,14-15,19,21H,4,7-10,12H2,1-3H3/t14-,15+,19-,21+/m1/s1
InChIKeyCYJKJXCVCPXTKV-HPTYEUTDSA-N
MW396.49 g/mol
LogP3.94
Rot. Bonds2

About methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (PubChem CID 74766726) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
PubChem CID74766726
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)OC)CCN(C2)[C@@H]13
InChIInChI=1S/C23H28N2O4/c1-4-15-9-14-10-19-21(15)24(12-14)8-7-17-18-11-16(29-13(2)26)5-6-20(18)25(22(17)19)23(27)28-3/h5-6,11,14-15,19,21H,4,7-10,12H2,1-3H3/t14-,15+,19-,21+/m1/s1
InChIKeyCYJKJXCVCPXTKV-HPTYEUTDSA-N
XLogP3.94
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The IUPAC name of methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (CID 74766726) is methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.
What is the SMILES notation for methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The canonical SMILES for methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)OC)CCN(C2)[C@@H]13.
What is the InChIKey of methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The InChIKey is CYJKJXCVCPXTKV-HPTYEUTDSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-15-9-14-10-19-21(15)24(12-14)8-7-17-18-11-16(29-13(2)26)5-6-20(18)25(22(17)19)23(27)28-3/h5-6,11,14-15,19,21H,4,7-10,12H2,1-3H3/t14-,15+,19-,21+/m1/s1.
What are the key properties of methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is sourced from PubChem (CID 74766726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).