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

C25H31N3O5 — CID 51136616

IUPAC2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccn3C)CC[C@H]1CC(=O)O)=NCC2
InChIInChI=1S/C25H31N3O5/c1-27-9-4-5-21(27)25(31)28-10-7-16(13-24(29)30)18(15-28)11-20-19-14-23(33-3)22(32-2)12-17(19)6-8-26-20/h4-5,9,12,14,16,18H,6-8,10-11,13,15H2,1-3H3,(H,29,30)/t16-,18-/m0/s1
InChIKeyIPAKGZJHNZPENR-WMZOPIPTSA-N
MW453.54 g/mol
LogP3.03
Rot. Bonds7

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

2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 51136616) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
PubChem CID51136616
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccn3C)CC[C@H]1CC(=O)O)=NCC2
InChIInChI=1S/C25H31N3O5/c1-27-9-4-5-21(27)25(31)28-10-7-16(13-24(29)30)18(15-28)11-20-19-14-23(33-3)22(32-2)12-17(19)6-8-26-20/h4-5,9,12,14,16,18H,6-8,10-11,13,15H2,1-3H3,(H,29,30)/t16-,18-/m0/s1
InChIKeyIPAKGZJHNZPENR-WMZOPIPTSA-N
XLogP3.03
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.03
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-(1-methylpyrrole-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-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid (CID 51136616) is 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-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-(1-methylpyrrole-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-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid is COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccn3C)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-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is IPAKGZJHNZPENR-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-27-9-4-5-21(27)25(31)28-10-7-16(13-24(29)30)18(15-28)11-20-19-14-23(33-3)22(32-2)12-17(19)6-8-26-20/h4-5,9,12,14,16,18H,6-8,10-11,13,15H2,1-3H3,(H,29,30)/t16-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 453.54 g/mol, XLogP of 3.03, 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-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).