N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide

C27H31N7O — CID 163565145

IUPACN-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide
SMILESO=C(NCCCN(CCC1CCCc2cccnc21)Cc1nc2ccccc2[nH]1)c1cnccn1
InChIInChI=1S/C27H31N7O/c35-27(24-18-28-14-15-29-24)31-13-5-16-34(19-25-32-22-9-1-2-10-23(22)33-25)17-11-21-7-3-6-20-8-4-12-30-26(20)21/h1-2,4,8-10,12,14-15,18,21H,3,5-7,11,13,16-17,19H2,(H,31,35)(H,32,33)
InChIKeyFUNWLCXVJDMCFC-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.88
Rot. Bonds10

About N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide

N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide (PubChem CID 163565145) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide
PubChem CID163565145
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC NameN-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide
SMILESO=C(NCCCN(CCC1CCCc2cccnc21)Cc1nc2ccccc2[nH]1)c1cnccn1
InChIInChI=1S/C27H31N7O/c35-27(24-18-28-14-15-29-24)31-13-5-16-34(19-25-32-22-9-1-2-10-23(22)33-25)17-11-21-7-3-6-20-8-4-12-30-26(20)21/h1-2,4,8-10,12,14-15,18,21H,3,5-7,11,13,16-17,19H2,(H,31,35)(H,32,33)
InChIKeyFUNWLCXVJDMCFC-UHFFFAOYSA-N
XLogP3.88
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide
CID 155486128
N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide
CID 59694122
3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea
CID 59694175
N-[3-(1H-benzimidazol-2-ylmethylamino)propyl]pyrazine-2-carboxamide
CID 138723232
1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid
CID 129052631
N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
CID 11634094
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CID 53324533
N-(1H-benzimidazol-2-ylmethyl)-N-(1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
CID 139988569
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
CID 157089610
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;trihydrochloride
CID 138756132
N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 68973686

Frequently Asked Questions

What is the IUPAC name of N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide?
The IUPAC name of N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide (CID 163565145) is N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide is O=C(NCCCN(CCC1CCCc2cccnc21)Cc1nc2ccccc2[nH]1)c1cnccn1.
What is the InChIKey of N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide?
The InChIKey is FUNWLCXVJDMCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c35-27(24-18-28-14-15-29-24)31-13-5-16-34(19-25-32-22-9-1-2-10-23(22)33-25)17-11-21-7-3-6-20-8-4-12-30-26(20)21/h1-2,4,8-10,12,14-15,18,21H,3,5-7,11,13,16-17,19H2,(H,31,35)(H,32,33).
What are the key properties of N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide?
N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1H-benzimidazol-2-ylmethyl-[2-(5,6,7,8-tetrahydroquinolin-8-yl)ethyl]amino]propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 163565145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).