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

C32H35NO7 — CID 146505610

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

(3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505610) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is (3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505610
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: (3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(OC1CCC(O)CC1)c1ccccc1)C2
• InChI: InChI=1S/C32H35NO7/c1-38-28-17-12-23-19-33(27(32(36)37)18-26(23)30(28)39-20-21-8-4-2-5-9-21)31(35)29(22-10-6-3-7-11-22)40-25-15-13-24(34)14-16-25/h2-12,17,24-25,27,29,34H,13-16,18-20H2,1H3,(H,36,37)/t24?,25?,27-,29?/m0/s1
• InChIKey: VQTVXUWDUBLNFO-FDKFTKMUSA-N
• XLogP: 4.67
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505610) is (3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(OC1CCC(O)CC1)c1ccccc1)C2.

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

The InChIKey is VQTVXUWDUBLNFO-FDKFTKMUSA-N. The full InChI is InChI=1S/C32H35NO7/c1-38-28-17-12-23-19-33(27(32(36)37)18-26(23)30(28)39-20-21-8-4-2-5-9-21)31(35)29(22-10-6-3-7-11-22)40-25-15-13-24(34)14-16-25/h2-12,17,24-25,27,29,34H,13-16,18-20H2,1H3,(H,36,37)/t24?,25?,27-,29?/m0/s1.

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

(3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 545.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).