16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene

C22H14N2 — CID 59358854

IUPAC16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene
SMILESCn1cnc2c3cccc4c5ccccc5c5cccc(c5c43)c21
InChIInChI=1S/C22H14N2/c1-24-12-23-21-17-10-4-8-15-13-6-2-3-7-14(13)16-9-5-11-18(22(21)24)20(16)19(15)17/h2-12H,1H3
InChIKeyKFDUAKLUHALIHO-UHFFFAOYSA-N
MW306.37 g/mol
LogP5.62
Rot. Bonds

About 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene

16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene (PubChem CID 59358854) has the molecular formula C22H14N2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene.

Molecular Properties

Compound Name16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene
PubChem CID59358854
Molecular FormulaC22H14N2
Molecular Weight306.37 g/mol
Exact Mass306.12
IUPAC Name16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene
SMILESCn1cnc2c3cccc4c5ccccc5c5cccc(c5c43)c21
InChIInChI=1S/C22H14N2/c1-24-12-23-21-17-10-4-8-15-13-6-2-3-7-14(13)16-9-5-11-18(22(21)24)20(16)19(15)17/h2-12H,1H3
InChIKeyKFDUAKLUHALIHO-UHFFFAOYSA-N
XLogP5.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.37
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene with MolForge

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Related Compounds

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CID 1240549
14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene
CID 177294239
1-methyl-5-propylimidazo[4,5-c]quinolin-4-one
CID 3077021
ethane;pentakis(hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene)
CID 162231469
3-methyl-5-(2-methylpropyl)imidazo[4,5-c]quinolin-4-one
CID 11777131
24-methyl-19,24-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22-dodecaene
CID 140949511
9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 171757256
5-cyclopentyl-1-methylimidazo[4,5-c]quinolin-4-one
CID 10355619
hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene;methanethiol
CID 159766512
1-methyl-5-pentylimidazo[4,5-c]quinolin-4-one
CID 11722662
3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole
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Frequently Asked Questions

What is the IUPAC name of 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene?
The IUPAC name of 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene (CID 59358854) is 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene.
What is the SMILES notation for 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene?
The canonical SMILES for 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene is Cn1cnc2c3cccc4c5ccccc5c5cccc(c5c43)c21.
What is the InChIKey of 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene?
The InChIKey is KFDUAKLUHALIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2/c1-24-12-23-21-17-10-4-8-15-13-6-2-3-7-14(13)16-9-5-11-18(22(21)24)20(16)19(15)17/h2-12H,1H3.
What are the key properties of 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene?
16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene has a molecular weight of 306.37 g/mol, XLogP of 5.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-14,16-diazahexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13(17),14,18,20-undecaene is sourced from PubChem (CID 59358854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).