N-chloro-N-methyl-3-(methylamino)-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

C24H26ClN7O2 — CID 87207068

IUPACN-chloro-N-methyl-3-(methylamino)-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
SMILESCNc1cc(C(=O)N(C)Cl)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1
InChIInChI=1S/C24H26ClN7O2/c1-26-18-13-17(23(33)29(2)25)5-6-20(18)31-10-8-30(9-11-31)15-16-12-19-22(27-14-16)21-4-3-7-32(21)24(34)28-19/h3-7,12-14,26H,8-11,15H2,1-2H3,(H,28,34)
InChIKeyYHEAOWFDXPFOAE-UHFFFAOYSA-N
MW479.97 g/mol
LogP2.77
Rot. Bonds5

About N-chloro-N-methyl-3-(methylamino)-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

N-chloro-N-methyl-3-(methylamino)-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 87207068) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is N-chloro-N-methyl-3-(methylamino)-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 NameN-chloro-N-methyl-3-(methylamino)-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 CID87207068
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC NameN-chloro-N-methyl-3-(methylamino)-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
SMILESCNc1cc(C(=O)N(C)Cl)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1
InChIInChI=1S/C24H26ClN7O2/c1-26-18-13-17(23(33)29(2)25)5-6-20(18)31-10-8-30(9-11-31)15-16-12-19-22(27-14-16)21-4-3-7-32(21)24(34)28-19/h3-7,12-14,26H,8-11,15H2,1-2H3,(H,28,34)
InChIKeyYHEAOWFDXPFOAE-UHFFFAOYSA-N
XLogP2.77
TPSA88.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-N-methyl-3-(methylamino)-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 N-chloro-N-methyl-3-(methylamino)-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 87207068) is N-chloro-N-methyl-3-(methylamino)-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 N-chloro-N-methyl-3-(methylamino)-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 N-chloro-N-methyl-3-(methylamino)-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 CNc1cc(C(=O)N(C)Cl)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.
What is the InChIKey of N-chloro-N-methyl-3-(methylamino)-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 YHEAOWFDXPFOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-26-18-13-17(23(33)29(2)25)5-6-20(18)31-10-8-30(9-11-31)15-16-12-19-22(27-14-16)21-4-3-7-32(21)24(34)28-19/h3-7,12-14,26H,8-11,15H2,1-2H3,(H,28,34).
What are the key properties of N-chloro-N-methyl-3-(methylamino)-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?
N-chloro-N-methyl-3-(methylamino)-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 479.97 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-methyl-3-(methylamino)-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 87207068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).