N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C23H32N4 — CID 57343965

IUPACN'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(C[C@@H]1NCCc2ccccc21)[C@H]1CCCc2cccnc21
InChIInChI=1S/C23H32N4/c24-13-3-4-16-27(22-11-5-8-19-9-6-14-26-23(19)22)17-21-20-10-2-1-7-18(20)12-15-25-21/h1-2,6-7,9-10,14,21-22,25H,3-5,8,11-13,15-17,24H2/t21-,22-/m0/s1
InChIKeyUFBUAAGSLDNFTI-VXKWHMMOSA-N
MW364.54 g/mol
LogP3.39
Rot. Bonds7

About N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 57343965) has the molecular formula C23H32N4 and a molecular weight of 364.54 g/mol. Its IUPAC name is N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID57343965
Molecular FormulaC23H32N4
Molecular Weight364.54 g/mol
Exact Mass364.26
IUPAC NameN'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(C[C@@H]1NCCc2ccccc21)[C@H]1CCCc2cccnc21
InChIInChI=1S/C23H32N4/c24-13-3-4-16-27(22-11-5-8-19-9-6-14-26-23(19)22)17-21-20-10-2-1-7-18(20)12-15-25-21/h1-2,6-7,9-10,14,21-22,25H,3-5,8,11-13,15-17,24H2/t21-,22-/m0/s1
InChIKeyUFBUAAGSLDNFTI-VXKWHMMOSA-N
XLogP3.39
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine with MolForge

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Related Compounds

N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 58997023
N'-[(3-chloro-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(5,6,7,8-tetrahydroquinolin-3-ylmethyl)butane-1,4-diamine
CID 69493718
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;trihydrochloride
CID 138756132
N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 146576710
N'-[(4-methyl-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 59694139
N'-[(5-deuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 162702137
N'-(2-pyridin-2-ylpropan-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 58996972
N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide
CID 158384953
methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 158148402
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
N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 59176527

Frequently Asked Questions

What is the IUPAC name of N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 57343965) is N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(C[C@@H]1NCCc2ccccc21)[C@H]1CCCc2cccnc21.
What is the InChIKey of N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is UFBUAAGSLDNFTI-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H32N4/c24-13-3-4-16-27(22-11-5-8-19-9-6-14-26-23(19)22)17-21-20-10-2-1-7-18(20)12-15-25-21/h1-2,6-7,9-10,14,21-22,25H,3-5,8,11-13,15-17,24H2/t21-,22-/m0/s1.
What are the key properties of N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 364.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 57343965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).