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

C14H14ClN7O2 — CID 89477418

IUPAC4-(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
SMILESCC1CN(c2nc3ncc(Cl)cc3n3cnnc23)CCN1C(=O)O
InChIInChI=1S/C14H14ClN7O2/c1-8-6-20(2-3-21(8)14(23)24)12-13-19-17-7-22(13)10-4-9(15)5-16-11(10)18-12/h4-5,7-8H,2-3,6H2,1H3,(H,23,24)
InChIKeyDTIGQZWOJUMBBG-UHFFFAOYSA-N
MW347.77 g/mol
LogP1.51
Rot. Bonds1

About 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

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 (PubChem CID 89477418) has the molecular formula C14H14ClN7O2 and a molecular weight of 347.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID89477418
Molecular FormulaC14H14ClN7O2
Molecular Weight347.77 g/mol
Exact Mass347.09
IUPAC Name4-(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
SMILESCC1CN(c2nc3ncc(Cl)cc3n3cnnc23)CCN1C(=O)O
InChIInChI=1S/C14H14ClN7O2/c1-8-6-20(2-3-21(8)14(23)24)12-13-19-17-7-22(13)10-4-9(15)5-16-11(10)18-12/h4-5,7-8H,2-3,6H2,1H3,(H,23,24)
InChIKeyDTIGQZWOJUMBBG-UHFFFAOYSA-N
XLogP1.51
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2nc3ncc(Cl)cc3n3cnnc23)CCN1C(=O)O.
What is the InChIKey of 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?
The InChIKey is DTIGQZWOJUMBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN7O2/c1-8-6-20(2-3-21(8)14(23)24)12-13-19-17-7-22(13)10-4-9(15)5-16-11(10)18-12/h4-5,7-8H,2-3,6H2,1H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 347.77 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89477418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).