2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

C24H29N3O5 — CID 51136648

IUPAC2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2c(C)noc2C)CC[C@H]1CC(=O)O
InChIInChI=1S/C24H29N3O5/c1-14-23(15(2)32-26-14)24(30)27-9-7-16(12-22(28)29)18(13-27)11-21-20-5-4-19(31-3)10-17(20)6-8-25-21/h4-5,10,16,18H,6-9,11-13H2,1-3H3,(H,28,29)/t16-,18-/m0/s1
InChIKeyABKOFVLNSQJLSD-WMZOPIPTSA-N
MW439.51 g/mol
LogP3.29
Rot. Bonds6

About 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 51136648) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID51136648
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2c(C)noc2C)CC[C@H]1CC(=O)O
InChIInChI=1S/C24H29N3O5/c1-14-23(15(2)32-26-14)24(30)27-9-7-16(12-22(28)29)18(13-27)11-21-20-5-4-19(31-3)10-17(20)6-8-25-21/h4-5,10,16,18H,6-9,11-13H2,1-3H3,(H,28,29)/t16-,18-/m0/s1
InChIKeyABKOFVLNSQJLSD-WMZOPIPTSA-N
XLogP3.29
TPSA105.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (CID 51136648) is 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is COc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2c(C)noc2C)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is ABKOFVLNSQJLSD-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-14-23(15(2)32-26-14)24(30)27-9-7-16(12-22(28)29)18(13-27)11-21-20-5-4-19(31-3)10-17(20)6-8-25-21/h4-5,10,16,18H,6-9,11-13H2,1-3H3,(H,28,29)/t16-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 439.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).