17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C18H13N3 — CID 4713441

IUPAC17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESCc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIInChI=1S/C18H13N3/c1-10-6-7-12-14(8-10)21-18-16-11-4-2-3-5-13(11)20-15(16)9-19-17(12)18/h2-9,20-21H,1H3
InChIKeyOXOPEGOTFPQEBO-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.66
Rot. Bonds

About 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 4713441) has the molecular formula C18H13N3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID4713441
Molecular FormulaC18H13N3
Molecular Weight271.32 g/mol
Exact Mass271.11
IUPAC Name17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESCc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIInChI=1S/C18H13N3/c1-10-6-7-12-14(8-10)21-18-16-11-4-2-3-5-13(11)20-15(16)9-19-17(12)18/h2-9,20-21H,1H3
InChIKeyOXOPEGOTFPQEBO-UHFFFAOYSA-N
XLogP4.66
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 4713441) is 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is Cc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21.
What is the InChIKey of 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is OXOPEGOTFPQEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3/c1-10-6-7-12-14(8-10)21-18-16-11-4-2-3-5-13(11)20-15(16)9-19-17(12)18/h2-9,20-21H,1H3.
What are the key properties of 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 271.32 g/mol, XLogP of 4.66, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 4713441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).