N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine

C32H42N4 — CID 143278337

IUPACN'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine
SMILESCc1ccc2c(NCCCCN(C)CCCN3C4=CCCC=C4CCC4=C3C=CCC4)ccnc2c1
InChIInChI=1S/C32H42N4/c1-25-14-17-28-29(18-20-34-30(28)24-25)33-19-7-8-21-35(2)22-9-23-36-31-12-5-3-10-26(31)15-16-27-11-4-6-13-32(27)36/h5,11-14,17-18,20,24H,3-4,6-10,15-16,19,21-23H2,1-2H3,(H,33,34)
InChIKeyIPRYXGYFNQZCJY-UHFFFAOYSA-N
MW482.72 g/mol
LogP7.36
Rot. Bonds10

About N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine

N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine (PubChem CID 143278337) has the molecular formula C32H42N4 and a molecular weight of 482.72 g/mol. Its IUPAC name is N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine
PubChem CID143278337
Molecular FormulaC32H42N4
Molecular Weight482.72 g/mol
Exact Mass482.34
IUPAC NameN'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine
SMILESCc1ccc2c(NCCCCN(C)CCCN3C4=CCCC=C4CCC4=C3C=CCC4)ccnc2c1
InChIInChI=1S/C32H42N4/c1-25-14-17-28-29(18-20-34-30(28)24-25)33-19-7-8-21-35(2)22-9-23-36-31-12-5-3-10-26(31)15-16-27-11-4-6-13-32(27)36/h5,11-14,17-18,20,24H,3-4,6-10,15-16,19,21-23H2,1-2H3,(H,33,34)
InChIKeyIPRYXGYFNQZCJY-UHFFFAOYSA-N
XLogP7.36
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine with MolForge

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Related Compounds

N'-methyl-N-(7-methylquinolin-4-yl)-N'-[6-[(7-methylquinolin-4-yl)amino]hexyl]hexane-1,6-diamine
CID 130467289
7-methyl-N-propylquinolin-4-amine
CID 71072403
N,N'-bis(6-methylquinolin-4-yl)heptane-1,7-diamine
CID 118717458
N-ethyl-7-methylquinolin-4-amine
CID 89060504
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(N-phenylanilino)ethyl]butane-1,4-diamine
CID 58476704
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine
CID 71588220
4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 143278202
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
N-(7-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 45483572
6-methyl-N-(3-morpholin-4-ylpropyl)quinolin-4-amine
CID 133466881

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine?
The IUPAC name of N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine (CID 143278337) is N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine?
The canonical SMILES for N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine is Cc1ccc2c(NCCCCN(C)CCCN3C4=CCCC=C4CCC4=C3C=CCC4)ccnc2c1.
What is the InChIKey of N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine?
The InChIKey is IPRYXGYFNQZCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4/c1-25-14-17-28-29(18-20-34-30(28)24-25)33-19-7-8-21-35(2)22-9-23-36-31-12-5-3-10-26(31)15-16-27-11-4-6-13-32(27)36/h5,11-14,17-18,20,24H,3-4,6-10,15-16,19,21-23H2,1-2H3,(H,33,34).
What are the key properties of N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine?
N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine has a molecular weight of 482.72 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,4,5,6,8,9-hexahydrobenzo[b][1]benzazepin-11-yl)propyl]-N'-methyl-N-(7-methylquinolin-4-yl)butane-1,4-diamine is sourced from PubChem (CID 143278337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).