N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide

C26H31N7O — CID 59665951

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCc1n[nH]c(C)c1CCNC(=O)c1cccc2[nH]c(CN(C)C3CCCc4cccnc43)nc12
InChIInChI=1S/C26H31N7O/c1-16-19(17(2)32-31-16)12-14-28-26(34)20-9-5-10-21-25(20)30-23(29-21)15-33(3)22-11-4-7-18-8-6-13-27-24(18)22/h5-6,8-10,13,22H,4,7,11-12,14-15H2,1-3H3,(H,28,34)(H,29,30)(H,31,32)
InChIKeyKXVRNIAFYXFWKU-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.78
Rot. Bonds7

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 59665951) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID59665951
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCc1n[nH]c(C)c1CCNC(=O)c1cccc2[nH]c(CN(C)C3CCCc4cccnc43)nc12
InChIInChI=1S/C26H31N7O/c1-16-19(17(2)32-31-16)12-14-28-26(34)20-9-5-10-21-25(20)30-23(29-21)15-33(3)22-11-4-7-18-8-6-13-27-24(18)22/h5-6,8-10,13,22H,4,7,11-12,14-15H2,1-3H3,(H,28,34)(H,29,30)(H,31,32)
InChIKeyKXVRNIAFYXFWKU-UHFFFAOYSA-N
XLogP3.78
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(3-morpholin-4-ylpropyl)-1H-benzimidazole-4-carboxamide
CID 11554442
N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
CID 11634094
[2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 69229740
2-amino-N-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]acetamide
CID 59665976
N,N,N'-trimethyl-N'-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]ethane-1,2-diamine
CID 11509406
N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545594
N-methyl-N-[[4-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11524227
tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 45484548
N-methyl-N-[[4-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545596
N-ethyl-1-methyl-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-4-carboxamide
CID 143191526
N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
CID 11560480
N-methyl-N-[2-(methylamino)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide
CID 11675841

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (CID 59665951) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is Cc1n[nH]c(C)c1CCNC(=O)c1cccc2[nH]c(CN(C)C3CCCc4cccnc43)nc12.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is KXVRNIAFYXFWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-16-19(17(2)32-31-16)12-14-28-26(34)20-9-5-10-21-25(20)30-23(29-21)15-33(3)22-11-4-7-18-8-6-13-27-24(18)22/h5-6,8-10,13,22H,4,7,11-12,14-15H2,1-3H3,(H,28,34)(H,29,30)(H,31,32).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 59665951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).