2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid

C24H28N2O5S — CID 51136610

IUPAC2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccs3)CC[C@H]1CC(=O)O)=NCC2
InChIInChI=1S/C24H28N2O5S/c1-30-20-11-16-5-7-25-19(18(16)13-21(20)31-2)10-17-14-26(8-6-15(17)12-23(27)28)24(29)22-4-3-9-32-22/h3-4,9,11,13,15,17H,5-8,10,12,14H2,1-2H3,(H,27,28)/t15-,17-/m0/s1
InChIKeyNUMPLBKVAAPNHE-RDJZCZTQSA-N
MW456.56 g/mol
LogP3.75
Rot. Bonds7

About 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 51136610) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
PubChem CID51136610
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccs3)CC[C@H]1CC(=O)O)=NCC2
InChIInChI=1S/C24H28N2O5S/c1-30-20-11-16-5-7-25-19(18(16)13-21(20)31-2)10-17-14-26(8-6-15(17)12-23(27)28)24(29)22-4-3-9-32-22/h3-4,9,11,13,15,17H,5-8,10,12,14H2,1-2H3,(H,27,28)/t15-,17-/m0/s1
InChIKeyNUMPLBKVAAPNHE-RDJZCZTQSA-N
XLogP3.75
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid (CID 51136610) is 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid is COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccs3)CC[C@H]1CC(=O)O)=NCC2.
What is the InChIKey of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is NUMPLBKVAAPNHE-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-30-20-11-16-5-7-25-19(18(16)13-21(20)31-2)10-17-14-26(8-6-15(17)12-23(27)28)24(29)22-4-3-9-32-22/h3-4,9,11,13,15,17H,5-8,10,12,14H2,1-2H3,(H,27,28)/t15-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 456.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).