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

C30H29F2NO5 — CID 146505453

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

(3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505453) has the molecular formula C30H29F2NO5 and a molecular weight of 521.56 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505453
• Molecular Formula: C30H29F2NO5
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.20
• IUPAC Name: (3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1CC(F)(F)C1)c1ccccc1)C2
• InChI: InChI=1S/C30H29F2NO5/c1-19-12-13-22-17-33(25(29(35)36)14-24(22)26(19)37-18-20-8-4-2-5-9-20)28(34)27(21-10-6-3-7-11-21)38-23-15-30(31,32)16-23/h2-13,23,25,27H,14-18H2,1H3,(H,35,36)/t25-,27-/m0/s1
• InChIKey: VRUVZWCZIXVRFO-BDYUSTAISA-N
• XLogP: 5.47
• 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	521.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505453) is (3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1CC(F)(F)C1)c1ccccc1)C2.

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

The InChIKey is VRUVZWCZIXVRFO-BDYUSTAISA-N. The full InChI is InChI=1S/C30H29F2NO5/c1-19-12-13-22-17-33(25(29(35)36)14-24(22)26(19)37-18-20-8-4-2-5-9-20)28(34)27(21-10-6-3-7-11-21)38-23-15-30(31,32)16-23/h2-13,23,25,27H,14-18H2,1H3,(H,35,36)/t25-,27-/m0/s1.

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

(3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 521.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).