18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene

C21H22N2O2 — CID 134146205

IUPAC18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
SMILESCOc1cc2c(cc1OC)C1Cc3c([nH]c4ccccc34)CN1CC2
InChIInChI=1S/C21H22N2O2/c1-24-20-9-13-7-8-23-12-18-16(14-5-3-4-6-17(14)22-18)10-19(23)15(13)11-21(20)25-2/h3-6,9,11,19,22H,7-8,10,12H2,1-2H3
InChIKeyOMBHXEPOHLIZTD-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.84
Rot. Bonds2

About 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene

18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene (PubChem CID 134146205) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene.

Molecular Properties

Compound Name18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
PubChem CID134146205
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
SMILESCOc1cc2c(cc1OC)C1Cc3c([nH]c4ccccc34)CN1CC2
InChIInChI=1S/C21H22N2O2/c1-24-20-9-13-7-8-23-12-18-16(14-5-3-4-6-17(14)22-18)10-19(23)15(13)11-21(20)25-2/h3-6,9,11,19,22H,7-8,10,12H2,1-2H3
InChIKeyOMBHXEPOHLIZTD-UHFFFAOYSA-N
XLogP3.84
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 131978888
(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban
CID 14521237
6-ethyl-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978765
5-chloro-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978541
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
(1S)-12-(4-fluorophenyl)-18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 147615918
6,19-dimethoxy-18-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene;octahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106-tripentacontayne
CID 162157407
(1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 141353714
6,19-dimethoxy-18-[[4-(trifluoromethyl)phenyl]methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978869
21-methoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
CID 134157566
(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
CID 11012165
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300235

Frequently Asked Questions

What is the IUPAC name of 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
The IUPAC name of 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene (CID 134146205) is 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene.
What is the SMILES notation for 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
The canonical SMILES for 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene is COc1cc2c(cc1OC)C1Cc3c([nH]c4ccccc34)CN1CC2.
What is the InChIKey of 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
The InChIKey is OMBHXEPOHLIZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-24-20-9-13-7-8-23-12-18-16(14-5-3-4-6-17(14)22-18)10-19(23)15(13)11-21(20)25-2/h3-6,9,11,19,22H,7-8,10,12H2,1-2H3.
What are the key properties of 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene has a molecular weight of 334.42 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene is sourced from PubChem (CID 134146205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).