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

C32H37ClN6 — CID 155553610

IUPACN-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(CCCN4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C32H37ClN6/c1-23-35-36-32-16-14-30(34-28-12-10-27(33)11-13-28)29-22-26(9-15-31(29)39(23)32)25-7-5-24(6-8-25)4-3-17-38-20-18-37(2)19-21-38/h5-13,15,22,30,34H,3-4,14,16-21H2,1-2H3
InChIKeyAWRROGKYSWVYPQ-UHFFFAOYSA-N
MW541.14 g/mol
LogP6.18
Rot. Bonds7

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

N-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 155553610) has the molecular formula C32H37ClN6 and a molecular weight of 541.14 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID155553610
Molecular FormulaC32H37ClN6
Molecular Weight541.14 g/mol
Exact Mass540.28
IUPAC NameN-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(CCCN4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C32H37ClN6/c1-23-35-36-32-16-14-30(34-28-12-10-27(33)11-13-28)29-22-26(9-15-31(29)39(23)32)25-7-5-24(6-8-25)4-3-17-38-20-18-37(2)19-21-38/h5-13,15,22,30,34H,3-4,14,16-21H2,1-2H3
InChIKeyAWRROGKYSWVYPQ-UHFFFAOYSA-N
XLogP6.18
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.14
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 147133615
8-Chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 155511947
N-(4-chlorophenyl)-1-methyl-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155515650
N-(4-chlorophenyl)-1-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155519067
8-(6-amino-3-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155529162
N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155531898
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
8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155549061
8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155554114
N-(4-chlorophenyl)-1-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155554980
6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one
CID 155557702
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-9-chloro-4-methyl-1-(2-naphthalenyl)-
CID 3041408

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 155553610) is N-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is Cc1nnc2n1-c1ccc(-c3ccc(CCCN4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is AWRROGKYSWVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6/c1-23-35-36-32-16-14-30(34-28-12-10-27(33)11-13-28)29-22-26(9-15-31(29)39(23)32)25-7-5-24(6-8-25)4-3-17-38-20-18-37(2)19-21-38/h5-13,15,22,30,34H,3-4,14,16-21H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
N-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 541.14 g/mol, XLogP of 6.18, 7 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-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 155553610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).