3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene

C20H11N3 — CID 154123002

IUPAC3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene
SMILESc1ccc2c(c1)nc1c3ccc4cncc5ccc(cn21)c3c54
InChIInChI=1S/C20H11N3/c1-2-4-17-16(3-1)22-20-15-8-7-13-10-21-9-12-5-6-14(11-23(17)20)19(15)18(12)13/h1-11H
InChIKeyYQQAEPSEFJDSCS-UHFFFAOYSA-N
MW293.33 g/mol
LogP4.78
Rot. Bonds

About 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene

3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene (PubChem CID 154123002) has the molecular formula C20H11N3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene.

Molecular Properties

Compound Name3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene
PubChem CID154123002
Molecular FormulaC20H11N3
Molecular Weight293.33 g/mol
Exact Mass293.10
IUPAC Name3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene
SMILESc1ccc2c(c1)nc1c3ccc4cncc5ccc(cn21)c3c54
InChIInChI=1S/C20H11N3/c1-2-4-17-16(3-1)22-20-15-8-7-13-10-21-9-12-5-6-14(11-23(17)20)19(15)18(12)13/h1-11H
InChIKeyYQQAEPSEFJDSCS-UHFFFAOYSA-N
XLogP4.78
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene with MolForge

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Related Compounds

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CID 10465507
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
benzimidazolo[2,1-a]isoquinoline;ethane
CID 156745272
5-(9,10-dihydrobenzimidazolo[2,1-a]isoquinolin-5-yl)benzimidazolo[2,1-a]isoquinoline
CID 71108799
3-tert-butylbenzimidazolo[2,1-f][1,6]naphthyridine
CID 70652136
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
5-dibenzothiophen-2-ylbenzimidazolo[2,1-a][2,7]naphthyridine
CID 71108880
3,10,13,20,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17(22),18,20,24,26,28-tetradecaene
CID 138474717
2-methoxybenzimidazolo[2,1-a]isoquinoline
CID 134847544
3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
CID 135264608
11-[5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-pyridinyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038155

Frequently Asked Questions

What is the IUPAC name of 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene?
The IUPAC name of 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene (CID 154123002) is 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene.
What is the SMILES notation for 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene?
The canonical SMILES for 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene is c1ccc2c(c1)nc1c3ccc4cncc5ccc(cn21)c3c54.
What is the InChIKey of 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene?
The InChIKey is YQQAEPSEFJDSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3/c1-2-4-17-16(3-1)22-20-15-8-7-13-10-21-9-12-5-6-14(11-23(17)20)19(15)18(12)13/h1-11H.
What are the key properties of 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene?
3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene has a molecular weight of 293.33 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 154123002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).