methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

C22H26N2O3 — CID 162969578

IUPACmethyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCCC12CC(C(=O)OC)=C3N(C)c4ccccc4C34CCN(CC3OC31)C42
InChIInChI=1S/C22H26N2O3/c1-4-21-11-13(19(25)26-3)17-22(14-7-5-6-8-15(14)23(17)2)9-10-24(20(21)22)12-16-18(21)27-16/h5-8,16,18,20H,4,9-12H2,1-3H3
InChIKeyXFPKWKLYFTYINK-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.46
Rot. Bonds2

About methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (PubChem CID 162969578) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
PubChem CID162969578
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCCC12CC(C(=O)OC)=C3N(C)c4ccccc4C34CCN(CC3OC31)C42
InChIInChI=1S/C22H26N2O3/c1-4-21-11-13(19(25)26-3)17-22(14-7-5-6-8-15(14)23(17)2)9-10-24(20(21)22)12-16-18(21)27-16/h5-8,16,18,20H,4,9-12H2,1-3H3
InChIKeyXFPKWKLYFTYINK-UHFFFAOYSA-N
XLogP2.46
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate with MolForge

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Related Compounds

methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11210355
methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 162993161
methyl 12-ethyl-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 14108852
14,33-diethyl-10,16,35-trioxa-8,19,29,38-tetrazatetradecacyclo[31.7.1.18,12.114,19.01,9.02,7.09,31.011,22.011,29.015,17.023,28.034,36.038,41.022,42]tritetraconta-2,4,6,23,25,27-hexaene
CID 78173538
methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 57333163
methyl 12-ethyl-16-(12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl)-4-hydroxy-5,6-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 85043184
methyl (1R,12R,16R,17R,22R)-17-hydroxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
CID 132566485
methyl 14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 75068998
methyl (1R,12S,19S)-8-benzyl-12-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 71578329
methyl (1R,12R,13S,23S)-12-ethyl-19-oxo-16-oxa-8,20-diazahexacyclo[10.10.1.01,9.02,7.013,18.020,23]tricosa-2,4,6,9,17-pentaene-10-carboxylate
CID 11395645
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409

Frequently Asked Questions

What is the IUPAC name of methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (CID 162969578) is methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is CCC12CC(C(=O)OC)=C3N(C)c4ccccc4C34CCN(CC3OC31)C42.
What is the InChIKey of methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is XFPKWKLYFTYINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-21-11-13(19(25)26-3)17-22(14-7-5-6-8-15(14)23(17)2)9-10-24(20(21)22)12-16-18(21)27-16/h5-8,16,18,20H,4,9-12H2,1-3H3.
What are the key properties of methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 162969578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).