3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide

C25H28ClN7O2 — CID 50915963

IUPAC3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1cc(Cl)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(N(C)C)c1
InChIInChI=1S/C25H28ClN7O2/c1-27-24(34)17-12-18(26)23(21(13-17)30(2)3)32-9-7-31(8-10-32)15-16-11-19-22(28-14-16)20-5-4-6-33(20)25(35)29-19/h4-6,11-14H,7-10,15H2,1-3H3,(H,27,34)(H,29,35)
InChIKeySQHYHZZKMKCCLG-UHFFFAOYSA-N
MW494.00 g/mol
LogP2.58
Rot. Bonds5

About 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide

3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 50915963) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
PubChem CID50915963
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1cc(Cl)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(N(C)C)c1
InChIInChI=1S/C25H28ClN7O2/c1-27-24(34)17-12-18(26)23(21(13-17)30(2)3)32-9-7-31(8-10-32)15-16-11-19-22(28-14-16)20-5-4-6-33(20)25(35)29-19/h4-6,11-14H,7-10,15H2,1-3H3,(H,27,34)(H,29,35)
InChIKeySQHYHZZKMKCCLG-UHFFFAOYSA-N
XLogP2.58
TPSA88.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide (CID 50915963) is 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide is CNC(=O)c1cc(Cl)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(N(C)C)c1.
What is the InChIKey of 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is SQHYHZZKMKCCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-27-24(34)17-12-18(26)23(21(13-17)30(2)3)32-9-7-31(8-10-32)15-16-11-19-22(28-14-16)20-5-4-6-33(20)25(35)29-19/h4-6,11-14H,7-10,15H2,1-3H3,(H,27,34)(H,29,35).
What are the key properties of 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?
3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 494.00 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 50915963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).