ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate

C31H31N3O3 — CID 178079658

IUPACethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31N3O3/c1-2-37-29(35)19-26-22-33(31(36)28-21-32-20-25-15-9-10-16-27(25)28)17-18-34(26)30(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,20-21,26,30H,2,17-19,22H2,1H3/t26-/m1/s1
InChIKeyRBLGGEXLNLAEHW-AREMUKBSSA-N
MW493.61 g/mol
LogP5.10
Rot. Bonds7

About ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate

ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate (PubChem CID 178079658) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
PubChem CID178079658
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Nameethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31N3O3/c1-2-37-29(35)19-26-22-33(31(36)28-21-32-20-25-15-9-10-16-27(25)28)17-18-34(26)30(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,20-21,26,30H,2,17-19,22H2,1H3/t26-/m1/s1
InChIKeyRBLGGEXLNLAEHW-AREMUKBSSA-N
XLogP5.10
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate (CID 178079658) is ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate is CCOC(=O)C[C@@H]1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate?
The InChIKey is RBLGGEXLNLAEHW-AREMUKBSSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-2-37-29(35)19-26-22-33(31(36)28-21-32-20-25-15-9-10-16-27(25)28)17-18-34(26)30(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,20-21,26,30H,2,17-19,22H2,1H3/t26-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate?
ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate has a molecular weight of 493.61 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate is sourced from PubChem (CID 178079658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).