methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate

C23H26N2O4 — CID 5374213

IUPACmethyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
SMILESC/C=C1\CN2C3CC1C(COC(C)=O)(C(=O)OC)C2Cc1c3[nH]c2ccccc12
InChIInChI=1S/C23H26N2O4/c1-4-14-11-25-19-10-17(14)23(22(27)28-3,12-29-13(2)26)20(25)9-16-15-7-5-6-8-18(15)24-21(16)19/h4-8,17,19-20,24H,9-12H2,1-3H3/b14-4+
InChIKeyBTWSGPSNLRSENY-LNKIKWGQSA-N
MW394.47 g/mol
LogP3.14
Rot. Bonds3

About methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate

methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate (PubChem CID 5374213) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
PubChem CID5374213
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
SMILESC/C=C1\CN2C3CC1C(COC(C)=O)(C(=O)OC)C2Cc1c3[nH]c2ccccc12
InChIInChI=1S/C23H26N2O4/c1-4-14-11-25-19-10-17(14)23(22(27)28-3,12-29-13(2)26)20(25)9-16-15-7-5-6-8-18(15)24-21(16)19/h4-8,17,19-20,24H,9-12H2,1-3H3/b14-4+
InChIKeyBTWSGPSNLRSENY-LNKIKWGQSA-N
XLogP3.14
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate with MolForge

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Related Compounds

methyl (1S,12S,13R,14S)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 163074525
methyl (15E)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6126436
methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 11625398
methyl 14-ethylidene-10-[15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[11.4.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 162994208
methyl (1S,12R,14S,15Z)-15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 171669728
methyl (1S,14S,18S)-15-ethylidene-18-(hydroxymethyl)-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 162930362
3-ethylidene-2-(1-methoxy-1-oxopropan-2-yl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylic acid
CID 162908064
methyl (12S,13S)-12-(acetyloxymethyl)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 162892813
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
(1S,12S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-one
CID 11471452
15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-one
CID 5242613

Frequently Asked Questions

What is the IUPAC name of methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate?
The IUPAC name of methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate (CID 5374213) is methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate.
What is the SMILES notation for methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate?
The canonical SMILES for methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate is C/C=C1\CN2C3CC1C(COC(C)=O)(C(=O)OC)C2Cc1c3[nH]c2ccccc12.
What is the InChIKey of methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate?
The InChIKey is BTWSGPSNLRSENY-LNKIKWGQSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-14-11-25-19-10-17(14)23(22(27)28-3,12-29-13(2)26)20(25)9-16-15-7-5-6-8-18(15)24-21(16)19/h4-8,17,19-20,24H,9-12H2,1-3H3/b14-4+.
What are the key properties of methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate?
methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate is sourced from PubChem (CID 5374213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).