methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate

C26H30N2O8S — CID 2115825

IUPACmethyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1
InChIInChI=1S/C26H30N2O8S/c1-34-22-10-9-20(26(31)36-17-24(29)27-14-11-19(12-15-27)25(30)35-2)16-23(22)37(32,33)28-13-5-7-18-6-3-4-8-21(18)28/h3-4,6,8-10,16,19H,5,7,11-15,17H2,1-2H3
InChIKeyZCUNWQPSOFKPRZ-UHFFFAOYSA-N
MW530.60 g/mol
LogP2.41
Rot. Bonds7

About methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 2115825) has the molecular formula C26H30N2O8S and a molecular weight of 530.60 g/mol. Its IUPAC name is methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID2115825
Molecular FormulaC26H30N2O8S
Molecular Weight530.60 g/mol
Exact Mass530.17
IUPAC Namemethyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1
InChIInChI=1S/C26H30N2O8S/c1-34-22-10-9-20(26(31)36-17-24(29)27-14-11-19(12-15-27)25(30)35-2)16-23(22)37(32,33)28-13-5-7-18-6-3-4-8-21(18)28/h3-4,6,8-10,16,19H,5,7,11-15,17H2,1-2H3
InChIKeyZCUNWQPSOFKPRZ-UHFFFAOYSA-N
XLogP2.41
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate (CID 2115825) is methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1.
What is the InChIKey of methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is ZCUNWQPSOFKPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O8S/c1-34-22-10-9-20(26(31)36-17-24(29)27-14-11-19(12-15-27)25(30)35-2)16-23(22)37(32,33)28-13-5-7-18-6-3-4-8-21(18)28/h3-4,6,8-10,16,19H,5,7,11-15,17H2,1-2H3.
What are the key properties of methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2115825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).