N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C26H31N5 — CID 59176527

IUPACN'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCn1c2ccccc2c2ccnc(CN(CCCCN)C3CCCc4cccnc43)c21
InChIInChI=1S/C26H31N5/c1-30-23-11-3-2-10-20(23)21-13-16-28-22(26(21)30)18-31(17-5-4-14-27)24-12-6-8-19-9-7-15-29-25(19)24/h2-3,7,9-11,13,15-16,24H,4-6,8,12,14,17-18,27H2,1H3
InChIKeyWMXHNYCIMIWIHK-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.74
Rot. Bonds7

About N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 59176527) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID59176527
Molecular FormulaC26H31N5
Molecular Weight413.57 g/mol
Exact Mass413.26
IUPAC NameN'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCn1c2ccccc2c2ccnc(CN(CCCCN)C3CCCc4cccnc43)c21
InChIInChI=1S/C26H31N5/c1-30-23-11-3-2-10-20(23)21-13-16-28-22(26(21)30)18-31(17-5-4-14-27)24-12-6-8-19-9-7-15-29-25(19)24/h2-3,7,9-11,13,15-16,24H,4-6,8,12,14,17-18,27H2,1H3
InChIKeyWMXHNYCIMIWIHK-UHFFFAOYSA-N
XLogP4.74
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 72535467
2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid
CID 72535441
N'-[[9-(3-morpholin-4-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 70964934
2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide
CID 72535470
2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 70964872
N'-[(3-chloro-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627
N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 58997023
2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
CID 121284940
N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 70924218
1-morpholin-4-yl-2-[1-[[3-piperidin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
CID 71140948
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(5,6,7,8-tetrahydroquinolin-3-ylmethyl)butane-1,4-diamine
CID 69493718
N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)propane-1,3-diamine
CID 68960977

Frequently Asked Questions

What is the IUPAC name of N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 59176527) is N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is Cn1c2ccccc2c2ccnc(CN(CCCCN)C3CCCc4cccnc43)c21.
What is the InChIKey of N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is WMXHNYCIMIWIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5/c1-30-23-11-3-2-10-20(23)21-13-16-28-22(26(21)30)18-31(17-5-4-14-27)24-12-6-8-19-9-7-15-29-25(19)24/h2-3,7,9-11,13,15-16,24H,4-6,8,12,14,17-18,27H2,1H3.
What are the key properties of N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 413.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 59176527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).