(4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C30H40BN3O5 — CID 175132842

IUPAC(4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(C)N2C[C@H](C(C)Oc3cc(B4OC(C)(C)C(C)(C)O4)cc4nn(C)c(C)c34)CC2=O)cc1
InChIInChI=1S/C30H40BN3O5/c1-18(21-10-12-24(36-9)13-11-21)34-17-22(14-27(34)35)20(3)37-26-16-23(15-25-28(26)19(2)33(8)32-25)31-38-29(4,5)30(6,7)39-31/h10-13,15-16,18,20,22H,14,17H2,1-9H3/t18?,20?,22-/m1/s1
InChIKeyIGGFRIPLWBTHOX-ZOGYUUGASA-N
MW533.48 g/mol
LogP4.57
Rot. Bonds7

About (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 175132842) has the molecular formula C30H40BN3O5 and a molecular weight of 533.48 g/mol. Its IUPAC name is (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID175132842
Molecular FormulaC30H40BN3O5
Molecular Weight533.48 g/mol
Exact Mass533.31
IUPAC Name(4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(C)N2C[C@H](C(C)Oc3cc(B4OC(C)(C)C(C)(C)O4)cc4nn(C)c(C)c34)CC2=O)cc1
InChIInChI=1S/C30H40BN3O5/c1-18(21-10-12-24(36-9)13-11-21)34-17-22(14-27(34)35)20(3)37-26-16-23(15-25-28(26)19(2)33(8)32-25)31-38-29(4,5)30(6,7)39-31/h10-13,15-16,18,20,22H,14,17H2,1-9H3/t18?,20?,22-/m1/s1
InChIKeyIGGFRIPLWBTHOX-ZOGYUUGASA-N
XLogP4.57
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 175132842) is (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(C(C)N2C[C@H](C(C)Oc3cc(B4OC(C)(C)C(C)(C)O4)cc4nn(C)c(C)c34)CC2=O)cc1.
What is the InChIKey of (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is IGGFRIPLWBTHOX-ZOGYUUGASA-N. The full InChI is InChI=1S/C30H40BN3O5/c1-18(21-10-12-24(36-9)13-11-21)34-17-22(14-27(34)35)20(3)37-26-16-23(15-25-28(26)19(2)33(8)32-25)31-38-29(4,5)30(6,7)39-31/h10-13,15-16,18,20,22H,14,17H2,1-9H3/t18?,20?,22-/m1/s1.
What are the key properties of (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 533.48 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-[2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 175132842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).