ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate

C31H30ClN3O3 — CID 178079765

IUPACethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C31H30ClN3O3/c1-2-38-29(36)18-26-21-34(31(37)28-20-33-19-24-11-6-7-14-27(24)28)15-16-35(26)30(22-9-4-3-5-10-22)23-12-8-13-25(32)17-23/h3-14,17,19-20,26,30H,2,15-16,18,21H2,1H3/t26-,30?/m1/s1
InChIKeyQZTUXIVVSQGQJR-FIQOPJFZSA-N
MW528.05 g/mol
LogP5.76
Rot. Bonds7

About ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate

ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate (PubChem CID 178079765) has the molecular formula C31H30ClN3O3 and a molecular weight of 528.05 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
PubChem CID178079765
Molecular FormulaC31H30ClN3O3
Molecular Weight528.05 g/mol
Exact Mass527.20
IUPAC Nameethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C31H30ClN3O3/c1-2-38-29(36)18-26-21-34(31(37)28-20-33-19-24-11-6-7-14-27(24)28)15-16-35(26)30(22-9-4-3-5-10-22)23-12-8-13-25(32)17-23/h3-14,17,19-20,26,30H,2,15-16,18,21H2,1H3/t26-,30?/m1/s1
InChIKeyQZTUXIVVSQGQJR-FIQOPJFZSA-N
XLogP5.76
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 55.76
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-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate (CID 178079765) is ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate is CCOC(=O)C[C@@H]1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate?
The InChIKey is QZTUXIVVSQGQJR-FIQOPJFZSA-N. The full InChI is InChI=1S/C31H30ClN3O3/c1-2-38-29(36)18-26-21-34(31(37)28-20-33-19-24-11-6-7-14-27(24)28)15-16-35(26)30(22-9-4-3-5-10-22)23-12-8-13-25(32)17-23/h3-14,17,19-20,26,30H,2,15-16,18,21H2,1H3/t26-,30?/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate?
ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate has a molecular weight of 528.05 g/mol, XLogP of 5.76, 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-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate is sourced from PubChem (CID 178079765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).