N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C25H34N8 — CID 143870530

IUPACN'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESC1=CC(n2cc(CN(CCCCNC3=NCCN3)C3CCCc4cccnc43)nn2)=CCC1
InChIInChI=1S/C25H34N8/c1-2-10-22(11-3-1)33-19-21(30-31-33)18-32(17-5-4-13-27-25-28-15-16-29-25)23-12-6-8-20-9-7-14-26-24(20)23/h2,7,9-11,14,19,23H,1,3-6,8,12-13,15-18H2,(H2,27,28,29)
InChIKeyPWFIDLBKEZHWHE-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.07
Rot. Bonds9

About N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 143870530) has the molecular formula C25H34N8 and a molecular weight of 446.60 g/mol. Its IUPAC name is N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID143870530
Molecular FormulaC25H34N8
Molecular Weight446.60 g/mol
Exact Mass446.29
IUPAC NameN'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESC1=CC(n2cc(CN(CCCCNC3=NCCN3)C3CCCc4cccnc43)nn2)=CCC1
InChIInChI=1S/C25H34N8/c1-2-10-22(11-3-1)33-19-21(30-31-33)18-32(17-5-4-13-27-25-28-15-16-29-25)23-12-6-8-20-9-7-14-26-24(20)23/h2,7,9-11,14,19,23H,1,3-6,8,12-13,15-18H2,(H2,27,28,29)
InChIKeyPWFIDLBKEZHWHE-UHFFFAOYSA-N
XLogP3.07
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-[imidazo[1,2-a]pyridin-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylcarbamic acid
CID 69229967
N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
CID 157089610
tert-butyl N-[3-[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]carbamate
CID 141069479
N'-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 59761359
methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate
CID 126714327
3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea
CID 59694175
N-[[1-[2-(aminomethyl)phenyl]triazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tetrahydrochloride
CID 68794390
N'-[(3-chloro-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627
N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 158132953
N'-[(5-deuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 162702137
N-[3-[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]hydroxylamine
CID 58997151
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;trihydrochloride
CID 138756132

Frequently Asked Questions

What is the IUPAC name of N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 143870530) is N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is C1=CC(n2cc(CN(CCCCNC3=NCCN3)C3CCCc4cccnc43)nn2)=CCC1.
What is the InChIKey of N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is PWFIDLBKEZHWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8/c1-2-10-22(11-3-1)33-19-21(30-31-33)18-32(17-5-4-13-27-25-28-15-16-29-25)23-12-6-8-20-9-7-14-26-24(20)23/h2,7,9-11,14,19,23H,1,3-6,8,12-13,15-18H2,(H2,27,28,29).
What are the key properties of N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 446.60 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-cyclohexa-1,5-dien-1-yltriazol-4-yl)methyl]-N-(4,5-dihydro-1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 143870530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).