4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one

C31H34N6O2 — CID 158963813

IUPAC4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one
SMILESO=C(C1CC1)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccn(CC6CC6)c(=O)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C31H34N6O2/c38-30-17-25(8-10-37(30)20-21-1-2-21)24-5-6-27-28(16-24)34-29(33-27)18-26-15-22(7-9-32-26)19-35-11-13-36(14-12-35)31(39)23-3-4-23/h5-10,15-17,21,23H,1-4,11-14,18-20H2,(H,33,34)
InChIKeyJMYGFWFMBIGIHQ-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.84
Rot. Bonds8

About 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one

4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one (PubChem CID 158963813) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one
PubChem CID158963813
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one
SMILESO=C(C1CC1)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccn(CC6CC6)c(=O)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C31H34N6O2/c38-30-17-25(8-10-37(30)20-21-1-2-21)24-5-6-27-28(16-24)34-29(33-27)18-26-15-22(7-9-32-26)19-35-11-13-36(14-12-35)31(39)23-3-4-23/h5-10,15-17,21,23H,1-4,11-14,18-20H2,(H,33,34)
InChIKeyJMYGFWFMBIGIHQ-UHFFFAOYSA-N
XLogP3.84
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one with MolForge

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Related Compounds

1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one
CID 159712559
cyclopropyl-[4-[[2-[[6-(6-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 161474026
cyclopropyl-[4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 157333669
cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 158402087
[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 161254189
cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 160794835
cyclobutyl-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 162180176
cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
CID 161037467
1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 147738001
cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245722
cyclopropyl-[4-[[2-[[6-(2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245607
3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 161287500

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one?
The IUPAC name of 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one (CID 158963813) is 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one.
What is the SMILES notation for 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one?
The canonical SMILES for 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one is O=C(C1CC1)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccn(CC6CC6)c(=O)c5)cc4[nH]3)c2)CC1.
What is the InChIKey of 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one?
The InChIKey is JMYGFWFMBIGIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c38-30-17-25(8-10-37(30)20-21-1-2-21)24-5-6-27-28(16-24)34-29(33-27)18-26-15-22(7-9-32-26)19-35-11-13-36(14-12-35)31(39)23-3-4-23/h5-10,15-17,21,23H,1-4,11-14,18-20H2,(H,33,34).
What are the key properties of 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one?
4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one has a molecular weight of 522.65 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-1-(cyclopropylmethyl)pyridin-2-one is sourced from PubChem (CID 158963813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).