11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C22H16N2O2 — CID 102337988

IUPAC11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESCOc1cc2ccccc2c2nc3c(nc12)c(OC)cc1ccccc13
InChIInChI=1S/C22H16N2O2/c1-25-17-11-13-7-3-5-9-15(13)19-21(17)24-22-18(26-2)12-14-8-4-6-10-16(14)20(22)23-19/h3-12H,1-2H3
InChIKeyHZJYBTHBSRGKKL-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.11
Rot. Bonds2

About 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 102337988) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID102337988
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESCOc1cc2ccccc2c2nc3c(nc12)c(OC)cc1ccccc13
InChIInChI=1S/C22H16N2O2/c1-25-17-11-13-7-3-5-9-15(13)19-21(17)24-22-18(26-2)12-14-8-4-6-10-16(14)20(22)23-19/h3-12H,1-2H3
InChIKeyHZJYBTHBSRGKKL-UHFFFAOYSA-N
XLogP5.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene with MolForge

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Related Compounds

1-(2,3-dimethoxynaphthalen-1-yl)-4-[4-[4-[4-[4-[4-(2,3-dimethoxynaphthalen-1-yl)-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalene
CID 102019300
5,6-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 12690611
1-methoxy-3-(4-methoxynaphthalen-2-yl)oxynaphthalene
CID 21195641
(2-fluoro-3-methoxynaphthalen-1-yl) hypoiodite
CID 145405156
3-methoxy-1-methyl-2-phenylnaphthalene
CID 71079447
2,3-dimethoxynaphthalene-1-carbonitrile
CID 177120866
5-methoxybenzo[c]phenanthrene
CID 621003
2-ethyl-3-methoxynaphthalen-1-ol
CID 14616011
5-methoxybenzo[g][2,1]benzothiazole
CID 151898033
11,12-dimethoxyquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)
CID 139247806
11-(2,4,5-trimethoxyphenyl)benzo[c]phenanthridin-6-amine
CID 11260750
2-fluoro-3-methoxynaphthalene-1-carbaldehyde
CID 142595682

Frequently Asked Questions

What is the IUPAC name of 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 102337988) is 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is COc1cc2ccccc2c2nc3c(nc12)c(OC)cc1ccccc13.
What is the InChIKey of 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is HZJYBTHBSRGKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-25-17-11-13-7-3-5-9-15(13)19-21(17)24-22-18(26-2)12-14-8-4-6-10-16(14)20(22)23-19/h3-12H,1-2H3.
What are the key properties of 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 340.38 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-dimethoxy-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 102337988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).