methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate

C23H26N2O4 — CID 101451561

IUPACmethyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@]4(COC(C)=O)C(=O)OC
InChIInChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19-,22+,23+/m0/s1
InChIKeyQBHALCZZZWCCLV-IMZMVCAFSA-N
MW394.47 g/mol
LogP2.79
Rot. Bonds3

About methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate

methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate (PubChem CID 101451561) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
PubChem CID101451561
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@]4(COC(C)=O)C(=O)OC
InChIInChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19-,22+,23+/m0/s1
InChIKeyQBHALCZZZWCCLV-IMZMVCAFSA-N
XLogP2.79
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate?
The IUPAC name of methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate (CID 101451561) is methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate.
What is the SMILES notation for methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate?
The canonical SMILES for methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate is C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@]4(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate?
The InChIKey is QBHALCZZZWCCLV-IMZMVCAFSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19-,22+,23+/m0/s1.
What are the key properties of methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate?
methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate is sourced from PubChem (CID 101451561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).