(3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C29H26ClF2NO5 — CID 146505429

About (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505429) has the molecular formula C29H26ClF2NO5 and a molecular weight of 541.98 g/mol. Its IUPAC name is (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505429
• Molecular Formula: C29H26ClF2NO5
• Molecular Weight: 541.98 g/mol
• Exact Mass: 541.15
• IUPAC Name: (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: O=C(O)[C@H]1Cc2c(ccc(Cl)c2OCc2ccccc2)CN1C(=O)[C@H](OC1CC(F)(F)C1)c1ccccc1
• InChI: InChI=1S/C29H26ClF2NO5/c30-23-12-11-20-16-33(24(28(35)36)13-22(20)26(23)37-17-18-7-3-1-4-8-18)27(34)25(19-9-5-2-6-10-19)38-21-14-29(31,32)15-21/h1-12,21,24-25H,13-17H2,(H,35,36)/t24-,25-/m1/s1
• InChIKey: BYKYTJRNZYYYDW-JWQCQUIFSA-N
• XLogP: 5.81
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.98
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505429) is (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2c(ccc(Cl)c2OCc2ccccc2)CN1C(=O)[C@H](OC1CC(F)(F)C1)c1ccccc1.

What is the InChIKey of (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is BYKYTJRNZYYYDW-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H26ClF2NO5/c30-23-12-11-20-16-33(24(28(35)36)13-22(20)26(23)37-17-18-7-3-1-4-8-18)27(34)25(19-9-5-2-6-10-19)38-21-14-29(31,32)15-21/h1-12,21,24-25H,13-17H2,(H,35,36)/t24-,25-/m1/s1.

What are the key properties of (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 541.98 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).