(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C33H29N3O5 — CID 164575778

About (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 164575778) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 164575778
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1c(COc2ccc3c(c2)CN(Cc2cncc(C#N)c2)[C@H](C(=O)O)C3)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H29N3O5/c1-21-26(3-2-4-29(21)25-6-8-31-32(14-25)40-10-9-39-31)20-41-28-7-5-24-13-30(33(37)38)36(19-27(24)12-28)18-23-11-22(15-34)16-35-17-23/h2-8,11-12,14,16-17,30H,9-10,13,18-20H2,1H3,(H,37,38)/t30-/m0/s1
• InChIKey: HWGPEGAGIHLYRU-PMERELPUSA-N
• XLogP: 5.29
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 164575778) is (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1c(COc2ccc3c(c2)CN(Cc2cncc(C#N)c2)[C@H](C(=O)O)C3)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is HWGPEGAGIHLYRU-PMERELPUSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-21-26(3-2-4-29(21)25-6-8-31-32(14-25)40-10-9-39-31)20-41-28-7-5-24-13-30(33(37)38)36(19-27(24)12-28)18-23-11-22(15-34)16-35-17-23/h2-8,11-12,14,16-17,30H,9-10,13,18-20H2,1H3,(H,37,38)/t30-/m0/s1.

What are the key properties of (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 547.61 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 164575778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).