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

C22H26N2O4 — CID 162892813

IUPACmethyl (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
SMILESCC=C1CN2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C22H26N2O4/c1-4-15-11-24-10-9-18(15)22(21(26)27-3,13-28-14(2)25)20-17(12-24)16-7-5-6-8-19(16)23-20/h4-8,18,23H,9-13H2,1-3H3/t18-,22-/m0/s1
InChIKeyFFOLRDAPZBOCPV-AVRDEDQJSA-N
MW382.46 g/mol
LogP2.92
Rot. Bonds3

About 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

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 (PubChem CID 162892813) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162892813
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (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
SMILESCC=C1CN2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C22H26N2O4/c1-4-15-11-24-10-9-18(15)22(21(26)27-3,13-28-14(2)25)20-17(12-24)16-7-5-6-8-19(16)23-20/h4-8,18,23H,9-13H2,1-3H3/t18-,22-/m0/s1
InChIKeyFFOLRDAPZBOCPV-AVRDEDQJSA-N
XLogP2.92
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (12S,13R)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 138113964
methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 10066724
methyl (16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 134974421
methyl (1S,2S)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 171904540
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
methyl (12S,13R)-14-ethylidene-12-(hydroxymethyl)-1-oxido-10-aza-1-azoniatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 129316528
methyl (1S,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 135397962
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 (1R,2S,16E)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 135563728
(14Z)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-one
CID 71308180
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
methyl 15-ethenyl-16-oxa-3,12-diazapentacyclo[10.5.2.02,10.04,9.015,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 163068172

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=C1CN2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1C2.
What is the InChIKey of 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?
The InChIKey is FFOLRDAPZBOCPV-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-15-11-24-10-9-18(15)22(21(26)27-3,13-28-14(2)25)20-17(12-24)16-7-5-6-8-19(16)23-20/h4-8,18,23H,9-13H2,1-3H3/t18-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 382.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162892813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).