3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H50N8O6 — CID 154672198

IUPAC3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cn(C)nc23)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1
InChIInChI=1S/C41H50N8O6/c1-44-23-31(38-33(40(44)52)24-45(2)43-38)28-19-35(54-3)32(36(20-28)55-4)25-47-17-15-46(16-18-47)12-9-26-10-13-48(14-11-26)29-6-5-27-22-49(41(53)30(27)21-29)34-7-8-37(50)42-39(34)51/h5-6,19-21,23-24,26,34H,7-18,22,25H2,1-4H3,(H,42,50,51)
InChIKeyNHQIBDHBIJIPOR-UHFFFAOYSA-N
MW750.90 g/mol
LogP3.14
Rot. Bonds10

About 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154672198) has the molecular formula C41H50N8O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154672198
Molecular FormulaC41H50N8O6
Molecular Weight750.90 g/mol
Exact Mass750.39
IUPAC Name3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cn(C)nc23)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1
InChIInChI=1S/C41H50N8O6/c1-44-23-31(38-33(40(44)52)24-45(2)43-38)28-19-35(54-3)32(36(20-28)55-4)25-47-17-15-46(16-18-47)12-9-26-10-13-48(14-11-26)29-6-5-27-22-49(41(53)30(27)21-29)34-7-8-37(50)42-39(34)51/h5-6,19-21,23-24,26,34H,7-18,22,25H2,1-4H3,(H,42,50,51)
InChIKeyNHQIBDHBIJIPOR-UHFFFAOYSA-N
XLogP3.14
TPSA134.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154672198) is 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cn(C)nc23)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1.
What is the InChIKey of 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NHQIBDHBIJIPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N8O6/c1-44-23-31(38-33(40(44)52)24-45(2)43-38)28-19-35(54-3)32(36(20-28)55-4)25-47-17-15-46(16-18-47)12-9-26-10-13-48(14-11-26)29-6-5-27-22-49(41(53)30(27)21-29)34-7-8-37(50)42-39(34)51/h5-6,19-21,23-24,26,34H,7-18,22,25H2,1-4H3,(H,42,50,51).
What are the key properties of 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 750.90 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154672198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).