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

C25H29N3O4 — CID 51136673

IUPAC2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C25H29N3O4/c1-32-21-7-8-22-18(13-21)9-11-26-23(22)14-19-16-28(12-10-17(19)15-24(29)30)25(31)27-20-5-3-2-4-6-20/h2-8,13,17,19H,9-12,14-16H2,1H3,(H,27,31)(H,29,30)/t17-,19-/m0/s1
InChIKeyBMEJZKCXWCSZJO-HKUYNNGSSA-N
MW435.52 g/mol
LogP4.08
Rot. Bonds6

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

2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (PubChem CID 51136673) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
PubChem CID51136673
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C25H29N3O4/c1-32-21-7-8-22-18(13-21)9-11-26-23(22)14-19-16-28(12-10-17(19)15-24(29)30)25(31)27-20-5-3-2-4-6-20/h2-8,13,17,19H,9-12,14-16H2,1H3,(H,27,31)(H,29,30)/t17-,19-/m0/s1
InChIKeyBMEJZKCXWCSZJO-HKUYNNGSSA-N
XLogP4.08
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (CID 51136673) is 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid is COc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The InChIKey is BMEJZKCXWCSZJO-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-32-21-7-8-22-18(13-21)9-11-26-23(22)14-19-16-28(12-10-17(19)15-24(29)30)25(31)27-20-5-3-2-4-6-20/h2-8,13,17,19H,9-12,14-16H2,1H3,(H,27,31)(H,29,30)/t17-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid has a molecular weight of 435.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(phenylcarbamoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).