2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C21H16N2O2 — CID 23631761

IUPAC2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
SMILESCOc1c2[nH]c3ccccc3c2c(OC)c2cnc3ccccc3c12
InChIInChI=1S/C21H16N2O2/c1-24-20-14-11-22-15-9-5-3-7-12(15)17(14)21(25-2)19-18(20)13-8-4-6-10-16(13)23-19/h3-11,23H,1-2H3
InChIKeyNTLLIZXXNDHPDG-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.04
Rot. Bonds2

About 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 23631761) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
PubChem CID23631761
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
SMILESCOc1c2[nH]c3ccccc3c2c(OC)c2cnc3ccccc3c12
InChIInChI=1S/C21H16N2O2/c1-24-20-14-11-22-15-9-5-3-7-12(15)17(14)21(25-2)19-18(20)13-8-4-6-10-16(13)23-19/h3-11,23H,1-2H3
InChIKeyNTLLIZXXNDHPDG-UHFFFAOYSA-N
XLogP5.04
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene with MolForge

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Related Compounds

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3-(9-Methoxy-5,11-dimethylpyrido(4,3-b)carbazol-6-yl)propan-1-amine
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(2S)-1-(1H-indol-3-yl)-3-(5-isoquinolin-6-ylpyridin-3-yl)oxy-propan-2-amine
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3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(pyridin-4-yl)quinoline
CID 10150682
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6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-ethenylpyridin-3-yl}isoquinoline
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6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-4-methylpyridin-3-yl}isoquinoline
CID 23647575
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-ethylisoquinoline
CID 23647583
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-ethenylisoquinoline
CID 23647584
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-phenylisoquinoline
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Frequently Asked Questions

What is the IUPAC name of 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 23631761) is 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is COc1c2[nH]c3ccccc3c2c(OC)c2cnc3ccccc3c12.
What is the InChIKey of 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The InChIKey is NTLLIZXXNDHPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-24-20-14-11-22-15-9-5-3-7-12(15)17(14)21(25-2)19-18(20)13-8-4-6-10-16(13)23-19/h3-11,23H,1-2H3.
What are the key properties of 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 328.37 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dimethoxy-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 23631761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).