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

C32H35N5 — CID 59176428

IUPACN'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2c3ccccc3n(Cc3ccccc3)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C32H35N5/c33-18-6-7-21-36(30-16-8-12-25-13-9-19-35-31(25)30)23-28-32-27(17-20-34-28)26-14-4-5-15-29(26)37(32)22-24-10-2-1-3-11-24/h1-5,9-11,13-15,17,19-20,30H,6-8,12,16,18,21-23,33H2/t30-/m0/s1
InChIKeyWEMCGFDUPVQCAC-PMERELPUSA-N
MW489.67 g/mol
LogP6.25
Rot. Bonds9

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

N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 59176428) has the molecular formula C32H35N5 and a molecular weight of 489.67 g/mol. Its IUPAC name is N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID59176428
Molecular FormulaC32H35N5
Molecular Weight489.67 g/mol
Exact Mass489.29
IUPAC NameN'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2c3ccccc3n(Cc3ccccc3)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C32H35N5/c33-18-6-7-21-36(30-16-8-12-25-13-9-19-35-31(25)30)23-28-32-27(17-20-34-28)26-14-4-5-15-29(26)37(32)22-24-10-2-1-3-11-24/h1-5,9-11,13-15,17,19-20,30H,6-8,12,16,18,21-23,33H2/t30-/m0/s1
InChIKeyWEMCGFDUPVQCAC-PMERELPUSA-N
XLogP6.25
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 59176428) is N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(Cc1nccc2c3ccccc3n(Cc3ccccc3)c12)[C@H]1CCCc2cccnc21.
What is the InChIKey of N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is WEMCGFDUPVQCAC-PMERELPUSA-N. The full InChI is InChI=1S/C32H35N5/c33-18-6-7-21-36(30-16-8-12-25-13-9-19-35-31(25)30)23-28-32-27(17-20-34-28)26-14-4-5-15-29(26)37(32)22-24-10-2-1-3-11-24/h1-5,9-11,13-15,17,19-20,30H,6-8,12,16,18,21-23,33H2/t30-/m0/s1.
What are the key properties of N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 489.67 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 59176428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).