12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C14H13ClN8 — CID 123807903

IUPAC12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILES[C-]#[N+]c1nc2nc(N3CCN(C)CC3)c3nncn3c2cc1Cl
InChIInChI=1S/C14H13ClN8/c1-16-11-9(15)7-10-12(18-11)19-13(14-20-17-8-23(10)14)22-5-3-21(2)4-6-22/h7-8H,3-6H2,2H3
InChIKeyGXQUMWUCJOISBD-UHFFFAOYSA-N
MW328.77 g/mol
LogP1.63
Rot. Bonds1

About 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 123807903) has the molecular formula C14H13ClN8 and a molecular weight of 328.77 g/mol. Its IUPAC name is 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID123807903
Molecular FormulaC14H13ClN8
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILES[C-]#[N+]c1nc2nc(N3CCN(C)CC3)c3nncn3c2cc1Cl
InChIInChI=1S/C14H13ClN8/c1-16-11-9(15)7-10-12(18-11)19-13(14-20-17-8-23(10)14)22-5-3-21(2)4-6-22/h7-8H,3-6H2,2H3
InChIKeyGXQUMWUCJOISBD-UHFFFAOYSA-N
XLogP1.63
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Related Compounds

8-chloro-7-methyl-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 58475616
8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 58475826
4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carbonitrile
CID 58475593
8-chloro-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoline
CID 53380276
12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 71548317
8-bromo-6-chloro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 58475460
(3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine
CID 89477685
4-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-2-methylpiperazine-1-carboxylic acid
CID 89477418
tert-butyl 4-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-1,4-diazepane-1-carboxylate
CID 89477529
8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 58475453
6-chloro-4-piperazin-1-yl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 58476082
1-methyl-4-(3,5,6-trichloro-2-pyridinyl)piperazine
CID 102750107

Frequently Asked Questions

What is the IUPAC name of 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 123807903) is 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is [C-]#[N+]c1nc2nc(N3CCN(C)CC3)c3nncn3c2cc1Cl.
What is the InChIKey of 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is GXQUMWUCJOISBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN8/c1-16-11-9(15)7-10-12(18-11)19-13(14-20-17-8-23(10)14)22-5-3-21(2)4-6-22/h7-8H,3-6H2,2H3.
What are the key properties of 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 328.77 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-11-isocyano-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 123807903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).