3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine

C31H35N7 — CID 158280611

IUPAC3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine
SMILESCCN1CCN(c2cccc(-c3cnc4c(n3)C(c3ccc5ncn(C6CCCNC6)c5c3)=CC4)c2)CC1
InChIInChI=1S/C31H35N7/c1-2-36-13-15-37(16-14-36)24-6-3-5-23(17-24)29-20-33-28-11-9-26(31(28)35-29)22-8-10-27-30(18-22)38(21-34-27)25-7-4-12-32-19-25/h3,5-6,8-10,17-18,20-21,25,32H,2,4,7,11-16,19H2,1H3
InChIKeyGKDWXZYODJRJSL-UHFFFAOYSA-N
MW505.67 g/mol
LogP4.55
Rot. Bonds5

About 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine

3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine (PubChem CID 158280611) has the molecular formula C31H35N7 and a molecular weight of 505.67 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine
PubChem CID158280611
Molecular FormulaC31H35N7
Molecular Weight505.67 g/mol
Exact Mass505.30
IUPAC Name3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine
SMILESCCN1CCN(c2cccc(-c3cnc4c(n3)C(c3ccc5ncn(C6CCCNC6)c5c3)=CC4)c2)CC1
InChIInChI=1S/C31H35N7/c1-2-36-13-15-37(16-14-36)24-6-3-5-23(17-24)29-20-33-28-11-9-26(31(28)35-29)22-8-10-27-30(18-22)38(21-34-27)25-7-4-12-32-19-25/h3,5-6,8-10,17-18,20-21,25,32H,2,4,7,11-16,19H2,1H3
InChIKeyGKDWXZYODJRJSL-UHFFFAOYSA-N
XLogP4.55
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine?
The IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine (CID 158280611) is 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine.
What is the SMILES notation for 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine?
The canonical SMILES for 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine is CCN1CCN(c2cccc(-c3cnc4c(n3)C(c3ccc5ncn(C6CCCNC6)c5c3)=CC4)c2)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine?
The InChIKey is GKDWXZYODJRJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7/c1-2-36-13-15-37(16-14-36)24-6-3-5-23(17-24)29-20-33-28-11-9-26(31(28)35-29)22-8-10-27-30(18-22)38(21-34-27)25-7-4-12-32-19-25/h3,5-6,8-10,17-18,20-21,25,32H,2,4,7,11-16,19H2,1H3.
What are the key properties of 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine?
3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine has a molecular weight of 505.67 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine is sourced from PubChem (CID 158280611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).