(17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate

C22H28N2O3 — CID 162877631

IUPAC(17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate
SMILESCCC1CC2CN3Cc4c([nH]c5cc(OC)ccc45)C(OC(C)=O)(C2)C1C3
InChIInChI=1S/C22H28N2O3/c1-4-15-7-14-9-22(27-13(2)25)19(15)12-24(10-14)11-18-17-6-5-16(26-3)8-20(17)23-21(18)22/h5-6,8,14-15,19,23H,4,7,9-12H2,1-3H3
InChIKeyKJYMUDNOWXQGHJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.82
Rot. Bonds3

About (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate

(17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate (PubChem CID 162877631) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate.

Molecular Properties

Compound Name(17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate
PubChem CID162877631
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate
SMILESCCC1CC2CN3Cc4c([nH]c5cc(OC)ccc45)C(OC(C)=O)(C2)C1C3
InChIInChI=1S/C22H28N2O3/c1-4-15-7-14-9-22(27-13(2)25)19(15)12-24(10-14)11-18-17-6-5-16(26-3)8-20(17)23-21(18)22/h5-6,8,14-15,19,23H,4,7,9-12H2,1-3H3
InChIKeyKJYMUDNOWXQGHJ-UHFFFAOYSA-N
XLogP3.82
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate with MolForge

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Related Compounds

methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 163105919
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
2-(3-ethyl-10-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)ethanol
CID 14414973
1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 141431707
methyl (1S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865075
methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 141431731
ethyl (15S)-7-methoxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351527
methyl (1S,15R,17S,18S)-17-ethyl-11-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 163067417
[(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate
CID 102070730

Frequently Asked Questions

What is the IUPAC name of (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate?
The IUPAC name of (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate (CID 162877631) is (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate.
What is the SMILES notation for (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate?
The canonical SMILES for (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate is CCC1CC2CN3Cc4c([nH]c5cc(OC)ccc45)C(OC(C)=O)(C2)C1C3.
What is the InChIKey of (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate?
The InChIKey is KJYMUDNOWXQGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-15-7-14-9-22(27-13(2)25)19(15)12-24(10-14)11-18-17-6-5-16(26-3)8-20(17)23-21(18)22/h5-6,8,14-15,19,23H,4,7,9-12H2,1-3H3.
What are the key properties of (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate?
(17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate has a molecular weight of 368.48 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-ethyl-8-methoxy-5,14-diazapentacyclo[12.4.1.03,16.04,12.06,11]nonadeca-4(12),6(11),7,9-tetraen-3-yl) acetate is sourced from PubChem (CID 162877631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).