3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C32H33N9O2 — CID 135992317

IUPAC3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCC(n6c(=O)[nH]c7ccccc76)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C32H33N9O2/c1-3-33-15-21-16-34-17-24(19(21)2)20-8-9-25-23(14-20)29(39-38-25)30-35-18-27(36-30)31(42)40-12-10-22(11-13-40)41-28-7-5-4-6-26(28)37-32(41)43/h4-9,14,16-18,22,33H,3,10-13,15H2,1-2H3,(H,35,36)(H,37,43)(H,38,39)
InChIKeyXAWCMYMYBDUDSQ-UHFFFAOYSA-N
MW575.68 g/mol
LogP4.55
Rot. Bonds7

About 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 135992317) has the molecular formula C32H33N9O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID135992317
Molecular FormulaC32H33N9O2
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Name3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCC(n6c(=O)[nH]c7ccccc76)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C32H33N9O2/c1-3-33-15-21-16-34-17-24(19(21)2)20-8-9-25-23(14-20)29(39-38-25)30-35-18-27(36-30)31(42)40-12-10-22(11-13-40)41-28-7-5-4-6-26(28)37-32(41)43/h4-9,14,16-18,22,33H,3,10-13,15H2,1-2H3,(H,35,36)(H,37,43)(H,38,39)
InChIKeyXAWCMYMYBDUDSQ-UHFFFAOYSA-N
XLogP4.55
TPSA140.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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Fn-1501
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Sch772984
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CID 155599193
CID 155599193
N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11204498
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[1-[1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11250445
N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11250446
N-[1-[1-[(3,5-difluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11411030
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(2-phenylethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456201
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 135992317) is 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCC(n6c(=O)[nH]c7ccccc76)CC5)[nH]4)c3c2)c1C.
What is the InChIKey of 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is XAWCMYMYBDUDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O2/c1-3-33-15-21-16-34-17-24(19(21)2)20-8-9-25-23(14-20)29(39-38-25)30-35-18-27(36-30)31(42)40-12-10-22(11-13-40)41-28-7-5-4-6-26(28)37-32(41)43/h4-9,14,16-18,22,33H,3,10-13,15H2,1-2H3,(H,35,36)(H,37,43)(H,38,39).
What are the key properties of 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 575.68 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 135992317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).