ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

C20H22N2O2 — CID 14701580

IUPACethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCCOC(=O)C1=CC2CCCN3CCc4c(n1c1ccccc41)C23
InChIInChI=1S/C20H22N2O2/c1-2-24-20(23)17-12-13-6-5-10-21-11-9-15-14-7-3-4-8-16(14)22(17)19(15)18(13)21/h3-4,7-8,12-13,18H,2,5-6,9-11H2,1H3
InChIKeyZWUZYVLONKLQSN-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.37
Rot. Bonds2

About ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (PubChem CID 14701580) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.

Molecular Properties

Compound Nameethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
PubChem CID14701580
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nameethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCCOC(=O)C1=CC2CCCN3CCc4c(n1c1ccccc41)C23
InChIInChI=1S/C20H22N2O2/c1-2-24-20(23)17-12-13-6-5-10-21-11-9-15-14-7-3-4-8-16(14)22(17)19(15)18(13)21/h3-4,7-8,12-13,18H,2,5-6,9-11H2,1H3
InChIKeyZWUZYVLONKLQSN-UHFFFAOYSA-N
XLogP3.37
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate with MolForge

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Related Compounds

bis(ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate);hydrochloride
CID 135324899
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
ethyl 6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
CID 78300111
cyclopropylmethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 3043604
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
(12-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl)methanol
CID 70395093
2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 10454140
methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 15377877
(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
sodium (15R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 24777908

Frequently Asked Questions

What is the IUPAC name of ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The IUPAC name of 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) is ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.
What is the SMILES notation for ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The canonical SMILES for ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is CCOC(=O)C1=CC2CCCN3CCc4c(n1c1ccccc41)C23.
What is the InChIKey of ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The InChIKey is ZWUZYVLONKLQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-24-20(23)17-12-13-6-5-10-21-11-9-15-14-7-3-4-8-16(14)22(17)19(15)18(13)21/h3-4,7-8,12-13,18H,2,5-6,9-11H2,1H3.
What are the key properties of ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 14701580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).