methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

C22H24N2O4 — CID 170342569

IUPACmethyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=C(C(=O)OC)C1C[C@H]23)Nc1ccc(OC(C)=O)cc14
InChIInChI=1S/C22H24N2O4/c1-4-13-11-24-8-7-22-16-9-14(28-12(2)25)5-6-17(16)23-20(22)19(21(26)27-3)15(13)10-18(22)24/h4-6,9,15,18,23H,7-8,10-11H2,1-3H3/b13-4-/t15?,18-,22+/m0/s1
InChIKeyWSEWOMRNCXRCGR-LARFJUHYSA-N
MW380.44 g/mol
LogP2.76
Rot. Bonds2

About methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 170342569) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID170342569
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=C(C(=O)OC)C1C[C@H]23)Nc1ccc(OC(C)=O)cc14
InChIInChI=1S/C22H24N2O4/c1-4-13-11-24-8-7-22-16-9-14(28-12(2)25)5-6-17(16)23-20(22)19(21(26)27-3)15(13)10-18(22)24/h4-6,9,15,18,23H,7-8,10-11H2,1-3H3/b13-4-/t15?,18-,22+/m0/s1
InChIKeyWSEWOMRNCXRCGR-LARFJUHYSA-N
XLogP2.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 170342569) is methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)C1C[C@H]23)Nc1ccc(OC(C)=O)cc14.
What is the InChIKey of methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The InChIKey is WSEWOMRNCXRCGR-LARFJUHYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-13-11-24-8-7-22-16-9-14(28-12(2)25)5-6-17(16)23-20(22)19(21(26)27-3)15(13)10-18(22)24/h4-6,9,15,18,23H,7-8,10-11H2,1-3H3/b13-4-/t15?,18-,22+/m0/s1.
What are the key properties of methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12E,17S)-4-acetyloxy-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is sourced from PubChem (CID 170342569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).