2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene

C18H13N3 — CID 86059353

IUPAC2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene
SMILESc1ccc2c(c1)CCc1cc3nc4ccccn4c3nc1-2
InChIInChI=1S/C18H13N3/c1-2-6-14-12(5-1)8-9-13-11-15-18(20-17(13)14)21-10-4-3-7-16(21)19-15/h1-7,10-11H,8-9H2
InChIKeyWERKATAXWLVADR-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.65
Rot. Bonds

About 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene

2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene (PubChem CID 86059353) has the molecular formula C18H13N3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene.

Molecular Properties

Compound Name2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene
PubChem CID86059353
Molecular FormulaC18H13N3
Molecular Weight271.32 g/mol
Exact Mass271.11
IUPAC Name2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene
SMILESc1ccc2c(c1)CCc1cc3nc4ccccn4c3nc1-2
InChIInChI=1S/C18H13N3/c1-2-6-14-12(5-1)8-9-13-11-15-18(20-17(13)14)21-10-4-3-7-16(21)19-15/h1-7,10-11H,8-9H2
InChIKeyWERKATAXWLVADR-UHFFFAOYSA-N
XLogP3.65
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene with MolForge

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Related Compounds

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5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene
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14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-13,15-diamine;hydrochloride
CID 134093989
N-benzyl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)imidazo[1,2-a]pyridin-3-amine
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9-(furan-2-ylmethyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene
CID 151333617
14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
CID 10614846
ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
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19,26-diazapentacyclo[16.8.0.04,9.010,15.020,25]hexacosa-1(26),4,6,8,10,12,14,18,20,22,24-undecaene
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CID 10967410

Frequently Asked Questions

What is the IUPAC name of 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene?
The IUPAC name of 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene (CID 86059353) is 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene.
What is the SMILES notation for 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene?
The canonical SMILES for 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene is c1ccc2c(c1)CCc1cc3nc4ccccn4c3nc1-2.
What is the InChIKey of 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene?
The InChIKey is WERKATAXWLVADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3/c1-2-6-14-12(5-1)8-9-13-11-15-18(20-17(13)14)21-10-4-3-7-16(21)19-15/h1-7,10-11H,8-9H2.
What are the key properties of 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene?
2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene has a molecular weight of 271.32 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,10-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),5,7,9,12,16,18,20-nonaene is sourced from PubChem (CID 86059353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).