N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

C29H31ClN6 — CID 155543134

IUPACN-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(N4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C29H31ClN6/c1-20-32-33-29-14-12-27(31-24-8-6-23(30)7-9-24)26-19-22(5-13-28(26)36(20)29)21-3-10-25(11-4-21)35-17-15-34(2)16-18-35/h3-11,13,19,27,31H,12,14-18H2,1-2H3
InChIKeyMHWYFLPTUFLWPL-UHFFFAOYSA-N
MW499.06 g/mol
LogP5.75
Rot. Bonds4

About N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 155543134) has the molecular formula C29H31ClN6 and a molecular weight of 499.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID155543134
Molecular FormulaC29H31ClN6
Molecular Weight499.06 g/mol
Exact Mass498.23
IUPAC NameN-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(N4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C29H31ClN6/c1-20-32-33-29-14-12-27(31-24-8-6-23(30)7-9-24)26-19-22(5-13-28(26)36(20)29)21-3-10-25(11-4-21)35-17-15-34(2)16-18-35/h3-11,13,19,27,31H,12,14-18H2,1-2H3
InChIKeyMHWYFLPTUFLWPL-UHFFFAOYSA-N
XLogP5.75
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The IUPAC name of N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 155543134) is N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.
What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The canonical SMILES for N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is Cc1nnc2n1-c1ccc(-c3ccc(N4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is MHWYFLPTUFLWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6/c1-20-32-33-29-14-12-27(31-24-8-6-23(30)7-9-24)26-19-22(5-13-28(26)36(20)29)21-3-10-25(11-4-21)35-17-15-34(2)16-18-35/h3-11,13,19,27,31H,12,14-18H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 499.06 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 155543134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).