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

C24H29N3O4 — CID 51136668

IUPAC2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2cccn2C)CC[C@H]1CC(=O)O
InChIInChI=1S/C24H29N3O4/c1-26-10-3-4-22(26)24(30)27-11-8-16(14-23(28)29)18(15-27)13-21-20-6-5-19(31-2)12-17(20)7-9-25-21/h3-6,10,12,16,18H,7-9,11,13-15H2,1-2H3,(H,28,29)/t16-,18-/m0/s1
InChIKeyRAKQDRHCODJUMF-WMZOPIPTSA-N
MW423.51 g/mol
LogP3.02
Rot. Bonds6

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

2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 51136668) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
PubChem CID51136668
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2cccn2C)CC[C@H]1CC(=O)O
InChIInChI=1S/C24H29N3O4/c1-26-10-3-4-22(26)24(30)27-11-8-16(14-23(28)29)18(15-27)13-21-20-6-5-19(31-2)12-17(20)7-9-25-21/h3-6,10,12,16,18H,7-9,11,13-15H2,1-2H3,(H,28,29)/t16-,18-/m0/s1
InChIKeyRAKQDRHCODJUMF-WMZOPIPTSA-N
XLogP3.02
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(6-methoxy-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-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid (CID 51136668) is 2-[(3R,4S)-3-[(6-methoxy-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-methoxy-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-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid is COc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2cccn2C)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is RAKQDRHCODJUMF-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-26-10-3-4-22(26)24(30)27-11-8-16(14-23(28)29)18(15-27)13-21-20-6-5-19(31-2)12-17(20)7-9-25-21/h3-6,10,12,16,18H,7-9,11,13-15H2,1-2H3,(H,28,29)/t16-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 423.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).