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

C29H37N7O3 — CID 139208201

IUPAC4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine
SMILESCOc1cc(CCC2CC(c3nc4ccc(-c5ccn(CCN6CCOCC6)n5)cc4[nH]3)NN2)cc(OC)c1
InChIInChI=1S/C29H37N7O3/c1-37-23-15-20(16-24(19-23)38-2)3-5-22-18-28(33-32-22)29-30-26-6-4-21(17-27(26)31-29)25-7-8-36(34-25)10-9-35-11-13-39-14-12-35/h4,6-8,15-17,19,22,28,32-33H,3,5,9-14,18H2,1-2H3,(H,30,31)
InChIKeyHLCLISDTLAHWSW-UHFFFAOYSA-N
MW531.66 g/mol
LogP3.32
Rot. Bonds10

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

4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 139208201) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine
PubChem CID139208201
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine
SMILESCOc1cc(CCC2CC(c3nc4ccc(-c5ccn(CCN6CCOCC6)n5)cc4[nH]3)NN2)cc(OC)c1
InChIInChI=1S/C29H37N7O3/c1-37-23-15-20(16-24(19-23)38-2)3-5-22-18-28(33-32-22)29-30-26-6-4-21(17-27(26)31-29)25-7-8-36(34-25)10-9-35-11-13-39-14-12-35/h4,6-8,15-17,19,22,28,32-33H,3,5,9-14,18H2,1-2H3,(H,30,31)
InChIKeyHLCLISDTLAHWSW-UHFFFAOYSA-N
XLogP3.32
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine (CID 139208201) is 4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine is COc1cc(CCC2CC(c3nc4ccc(-c5ccn(CCN6CCOCC6)n5)cc4[nH]3)NN2)cc(OC)c1.
What is the InChIKey of 4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is HLCLISDTLAHWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-37-23-15-20(16-24(19-23)38-2)3-5-22-18-28(33-32-22)29-30-26-6-4-21(17-27(26)31-29)25-7-8-36(34-25)10-9-35-11-13-39-14-12-35/h4,6-8,15-17,19,22,28,32-33H,3,5,9-14,18H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 531.66 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 139208201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).