18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene

C21H22N2O — CID 72722716

IUPAC18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene
SMILESCOc1ccc2c(c1)CCN1CCc3c([nH]c4ccccc34)C21C
InChIInChI=1S/C21H22N2O/c1-21-18-8-7-15(24-2)13-14(18)9-11-23(21)12-10-17-16-5-3-4-6-19(16)22-20(17)21/h3-8,13,22H,9-12H2,1-2H3
InChIKeyRFSOXWHXJUXWAL-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.85
Rot. Bonds1

About 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene

18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene (PubChem CID 72722716) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene.

Molecular Properties

Compound Name18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene
PubChem CID72722716
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene
SMILESCOc1ccc2c(c1)CCN1CCc3c([nH]c4ccccc34)C21C
InChIInChI=1S/C21H22N2O/c1-21-18-8-7-15(24-2)13-14(18)9-11-23(21)12-10-17-16-5-3-4-6-19(16)22-20(17)21/h3-8,13,22H,9-12H2,1-2H3
InChIKeyRFSOXWHXJUXWAL-UHFFFAOYSA-N
XLogP3.85
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene with MolForge

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Related Compounds

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CID 72722580
(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
CID 139092958
(2R)-4-[(2,5-dimethoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 71964203
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CID 162788262
(2S)-4-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6569064
(12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
CID 141353723
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CID 20703676
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CID 70198581
(17E)-17-[(3,5-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
CID 20703677
(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
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(2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 135623761

Frequently Asked Questions

What is the IUPAC name of 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene?
The IUPAC name of 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene (CID 72722716) is 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene.
What is the SMILES notation for 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene?
The canonical SMILES for 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene is COc1ccc2c(c1)CCN1CCc3c([nH]c4ccccc34)C21C.
What is the InChIKey of 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene?
The InChIKey is RFSOXWHXJUXWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-21-18-8-7-15(24-2)13-14(18)9-11-23(21)12-10-17-16-5-3-4-6-19(16)22-20(17)21/h3-8,13,22H,9-12H2,1-2H3.
What are the key properties of 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene?
18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene has a molecular weight of 318.42 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene is sourced from PubChem (CID 72722716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).