2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide

C27H36N6O4 — CID 139208203

IUPAC2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(CCC2CC(c3nc4ccc(C(=O)NCCN5CCOCC5)cc4[nH]3)NN2)cc(OC)c1
InChIInChI=1S/C27H36N6O4/c1-35-21-13-18(14-22(17-21)36-2)3-5-20-16-25(32-31-20)26-29-23-6-4-19(15-24(23)30-26)27(34)28-7-8-33-9-11-37-12-10-33/h4,6,13-15,17,20,25,31-32H,3,5,7-12,16H2,1-2H3,(H,28,34)(H,29,30)
InChIKeyFXPLYQFXTODCHE-UHFFFAOYSA-N
MW508.62 g/mol
LogP2.18
Rot. Bonds10

About 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide

2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 139208203) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide
PubChem CID139208203
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(CCC2CC(c3nc4ccc(C(=O)NCCN5CCOCC5)cc4[nH]3)NN2)cc(OC)c1
InChIInChI=1S/C27H36N6O4/c1-35-21-13-18(14-22(17-21)36-2)3-5-20-16-25(32-31-20)26-29-23-6-4-19(15-24(23)30-26)27(34)28-7-8-33-9-11-37-12-10-33/h4,6,13-15,17,20,25,31-32H,3,5,7-12,16H2,1-2H3,(H,28,34)(H,29,30)
InChIKeyFXPLYQFXTODCHE-UHFFFAOYSA-N
XLogP2.18
TPSA112.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide (CID 139208203) is 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide is COc1cc(CCC2CC(c3nc4ccc(C(=O)NCCN5CCOCC5)cc4[nH]3)NN2)cc(OC)c1.
What is the InChIKey of 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is FXPLYQFXTODCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-35-21-13-18(14-22(17-21)36-2)3-5-20-16-25(32-31-20)26-29-23-6-4-19(15-24(23)30-26)27(34)28-7-8-33-9-11-37-12-10-33/h4,6,13-15,17,20,25,31-32H,3,5,7-12,16H2,1-2H3,(H,28,34)(H,29,30).
What are the key properties of 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide?
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 139208203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).