ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate

C22H28N2O3 — CID 71104452

IUPACethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate
SMILESCCOC(=O)COC1(C)CC2CCCN3CCc4c(n1c1ccccc41)C23
InChIInChI=1S/C22H28N2O3/c1-3-26-19(25)14-27-22(2)13-15-7-6-11-23-12-10-17-16-8-4-5-9-18(16)24(22)21(17)20(15)23/h4-5,8-9,15,20H,3,6-7,10-14H2,1-2H3
InChIKeyKPSUWQLLTNVZSQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.61
Rot. Bonds4

About ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate

ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate (PubChem CID 71104452) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate
PubChem CID71104452
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate
SMILESCCOC(=O)COC1(C)CC2CCCN3CCc4c(n1c1ccccc41)C23
InChIInChI=1S/C22H28N2O3/c1-3-26-19(25)14-27-22(2)13-15-7-6-11-23-12-10-17-16-8-4-5-9-18(16)24(22)21(17)20(15)23/h4-5,8-9,15,20H,3,6-7,10-14H2,1-2H3
InChIKeyKPSUWQLLTNVZSQ-UHFFFAOYSA-N
XLogP3.61
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate with MolForge

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Related Compounds

2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]-N-[2-(oxan-4-yl)ethyl]acetamide
CID 71104451
ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 14701580
1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
CID 13187005
(15S,17S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 91382521
(15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 91164435
(15R,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 170836008
ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol
CID 91547722
(1R,12bS)-1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 23242606
1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 68817099
(15R,19S)-16-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 67736845
ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 70235592
5-(1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yloxymethyl)-3-methyl-1,2,4-oxadiazole
CID 11710326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate (CID 71104452) is ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate is CCOC(=O)COC1(C)CC2CCCN3CCc4c(n1c1ccccc41)C23.
What is the InChIKey of ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate?
The InChIKey is KPSUWQLLTNVZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-26-19(25)14-27-22(2)13-15-7-6-11-23-12-10-17-16-8-4-5-9-18(16)24(22)21(17)20(15)23/h4-5,8-9,15,20H,3,6-7,10-14H2,1-2H3.
What are the key properties of ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate?
ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate has a molecular weight of 368.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate is sourced from PubChem (CID 71104452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).