4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile

C37H42N4O5 — CID 23883202

IUPAC4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
SMILESCOc1ccc(C2C(C(=O)c3cc(C)oc3C)C(c3ccc(C#N)cc3)N(C(=O)C3CCCCC3)C2C(=O)N2CCNCC2)cc1
InChIInChI=1S/C37H42N4O5/c1-23-21-30(24(2)46-23)35(42)32-31(26-13-15-29(45-3)16-14-26)34(37(44)40-19-17-39-18-20-40)41(36(43)28-7-5-4-6-8-28)33(32)27-11-9-25(22-38)10-12-27/h9-16,21,28,31-34,39H,4-8,17-20H2,1-3H3
InChIKeyOHXBPIISJRBLOY-UHFFFAOYSA-N
MW622.77 g/mol
LogP5.32
Rot. Bonds7

About 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile

4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile (PubChem CID 23883202) has the molecular formula C37H42N4O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
PubChem CID23883202
Molecular FormulaC37H42N4O5
Molecular Weight622.77 g/mol
Exact Mass622.32
IUPAC Name4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
SMILESCOc1ccc(C2C(C(=O)c3cc(C)oc3C)C(c3ccc(C#N)cc3)N(C(=O)C3CCCCC3)C2C(=O)N2CCNCC2)cc1
InChIInChI=1S/C37H42N4O5/c1-23-21-30(24(2)46-23)35(42)32-31(26-13-15-29(45-3)16-14-26)34(37(44)40-19-17-39-18-20-40)41(36(43)28-7-5-4-6-8-28)33(32)27-11-9-25(22-38)10-12-27/h9-16,21,28,31-34,39H,4-8,17-20H2,1-3H3
InChIKeyOHXBPIISJRBLOY-UHFFFAOYSA-N
XLogP5.32
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?
The IUPAC name of 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile (CID 23883202) is 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile is COc1ccc(C2C(C(=O)c3cc(C)oc3C)C(c3ccc(C#N)cc3)N(C(=O)C3CCCCC3)C2C(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?
The InChIKey is OHXBPIISJRBLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O5/c1-23-21-30(24(2)46-23)35(42)32-31(26-13-15-29(45-3)16-14-26)34(37(44)40-19-17-39-18-20-40)41(36(43)28-7-5-4-6-8-28)33(32)27-11-9-25(22-38)10-12-27/h9-16,21,28,31-34,39H,4-8,17-20H2,1-3H3.
What are the key properties of 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?
4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile has a molecular weight of 622.77 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 23883202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).