(1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C31H33N3O4 — CID 118680848

About (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680848) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
• PubChem CID: 118680848
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
• SMILES: O=C(O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4COC4)C5)n3)C[C@@H]1C2
• InChI: InChI=1S/C31H33N3O4/c35-30(36)31-11-13-34(17-24(31)15-31)29-7-3-5-27(32-29)26-4-1-2-6-28(26)38-18-21-8-9-23-16-33(25-19-37-20-25)12-10-22(23)14-21/h1-9,14,24-25H,10-13,15-20H2,(H,35,36)/t24-,31+/m0/s1
• InChIKey: VRXWQAHTYXLQLA-QXNWPYRLSA-N
• XLogP: 4.39
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?

The IUPAC name of (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680848) is (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

What is the SMILES notation for (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?

The canonical SMILES for (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is O=C(O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4COC4)C5)n3)C[C@@H]1C2.

What is the InChIKey of (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?

The InChIKey is VRXWQAHTYXLQLA-QXNWPYRLSA-N. The full InChI is InChI=1S/C31H33N3O4/c35-30(36)31-11-13-34(17-24(31)15-31)29-7-3-5-27(32-29)26-4-1-2-6-28(26)38-18-21-8-9-23-16-33(25-19-37-20-25)12-10-22(23)14-21/h1-9,14,24-25H,10-13,15-20H2,(H,35,36)/t24-,31+/m0/s1.

What are the key properties of (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?

(1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118680848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).