9-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 4713443

IUPAC9-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
SMILESCn1c2ccccc2c2c3[nH]c4ccccc4c3ncc21
InChIInChI=1S/C18H13N3/c1-21-14-9-5-3-7-12(14)16-15(21)10-19-17-11-6-2-4-8-13(11)20-18(16)17/h2-10,20H,1H3
InChIKeyZNRYJFXFMBVHEQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.36
Rot. Bonds

About 9-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

9-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 4713443) has the molecular formula C18H13N3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 9-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 Name9-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 CID4713443
Molecular FormulaC18H13N3
Molecular Weight271.32 g/mol
Exact Mass271.11
IUPAC Name9-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
SMILESCn1c2ccccc2c2c3[nH]c4ccccc4c3ncc21
InChIInChI=1S/C18H13N3/c1-21-14-9-5-3-7-12(14)16-15(21)10-19-17-11-6-2-4-8-13(11)20-18(16)17/h2-10,20H,1H3
InChIKeyZNRYJFXFMBVHEQ-UHFFFAOYSA-N
XLogP4.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-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 9-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 9-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 4713443) is 9-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 9-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 9-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 Cn1c2ccccc2c2c3[nH]c4ccccc4c3ncc21.
What is the InChIKey of 9-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 ZNRYJFXFMBVHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3/c1-21-14-9-5-3-7-12(14)16-15(21)10-19-17-11-6-2-4-8-13(11)20-18(16)17/h2-10,20H,1H3.
What are the key properties of 9-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?
9-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 4.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-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 4713443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).