[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C26H34N6O3 — CID 139208197

IUPAC[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(CCC2CC(c3nc4ccc(C(=O)N5CCN(C)CC5)cc4[nH]3)NN2)cc(OC)c1
InChIInChI=1S/C26H34N6O3/c1-31-8-10-32(11-9-31)26(33)18-5-7-22-23(14-18)28-25(27-22)24-15-19(29-30-24)6-4-17-12-20(34-2)16-21(13-17)35-3/h5,7,12-14,16,19,24,29-30H,4,6,8-11,15H2,1-3H3,(H,27,28)
InChIKeyPUDNYFLGSJWNOV-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.51
Rot. Bonds7

About [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 139208197) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID139208197
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(CCC2CC(c3nc4ccc(C(=O)N5CCN(C)CC5)cc4[nH]3)NN2)cc(OC)c1
InChIInChI=1S/C26H34N6O3/c1-31-8-10-32(11-9-31)26(33)18-5-7-22-23(14-18)28-25(27-22)24-15-19(29-30-24)6-4-17-12-20(34-2)16-21(13-17)35-3/h5,7,12-14,16,19,24,29-30H,4,6,8-11,15H2,1-3H3,(H,27,28)
InChIKeyPUDNYFLGSJWNOV-UHFFFAOYSA-N
XLogP2.51
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 139208197) is [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is COc1cc(CCC2CC(c3nc4ccc(C(=O)N5CCN(C)CC5)cc4[nH]3)NN2)cc(OC)c1.
What is the InChIKey of [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PUDNYFLGSJWNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-31-8-10-32(11-9-31)26(33)18-5-7-22-23(14-18)28-25(27-22)24-15-19(29-30-24)6-4-17-12-20(34-2)16-21(13-17)35-3/h5,7,12-14,16,19,24,29-30H,4,6,8-11,15H2,1-3H3,(H,27,28).
What are the key properties of [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 478.60 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 139208197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).