3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene

C19H19N5 — CID 58884491

IUPAC3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene
SMILESCN1Cc2nc3c(cccc3[nH]2)CCc2cccc3[nH]c(nc23)C1
InChIInChI=1S/C19H19N5/c1-24-10-16-20-14-6-2-4-12(18(14)22-16)8-9-13-5-3-7-15-19(13)23-17(11-24)21-15/h2-7H,8-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyYXHLDQBZPVHERZ-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.17
Rot. Bonds

About 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene

3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene (PubChem CID 58884491) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene.

Molecular Properties

Compound Name3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene
PubChem CID58884491
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene
SMILESCN1Cc2nc3c(cccc3[nH]2)CCc2cccc3[nH]c(nc23)C1
InChIInChI=1S/C19H19N5/c1-24-10-16-20-14-6-2-4-12(18(14)22-16)8-9-13-5-3-7-15-19(13)23-17(11-24)21-15/h2-7H,8-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyYXHLDQBZPVHERZ-UHFFFAOYSA-N
XLogP3.17
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene?
The IUPAC name of 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene (CID 58884491) is 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene.
What is the SMILES notation for 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene?
The canonical SMILES for 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene is CN1Cc2nc3c(cccc3[nH]2)CCc2cccc3[nH]c(nc23)C1.
What is the InChIKey of 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene?
The InChIKey is YXHLDQBZPVHERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-24-10-16-20-14-6-2-4-12(18(14)22-16)8-9-13-5-3-7-15-19(13)23-17(11-24)21-15/h2-7H,8-11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene?
3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene has a molecular weight of 317.40 g/mol, XLogP of 3.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,6,21,22,23-pentazapentacyclo[17.2.1.15,8.07,12.015,20]tricosa-1(21),5,7(12),8,10,15(20),16,18-octaene is sourced from PubChem (CID 58884491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).