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

C31H30N2O5 — CID 146505373

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

(3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505373) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is (3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505373
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: (3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: N#Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@H](OC1CCCC1)c1ccccc1)C2
• InChI: InChI=1S/C31H30N2O5/c32-18-23-15-16-24-19-33(30(34)29(22-11-5-2-6-12-22)38-25-13-7-8-14-25)27(31(35)36)17-26(24)28(23)37-20-21-9-3-1-4-10-21/h1-6,9-12,15-16,25,27,29H,7-8,13-14,17,19-20H2,(H,35,36)/t27-,29-/m1/s1
• InChIKey: MFNNWGKTFJCAHB-XRKRLSELSA-N
• XLogP: 5.18
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505373) is (3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is N#Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@H](OC1CCCC1)c1ccccc1)C2.

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

The InChIKey is MFNNWGKTFJCAHB-XRKRLSELSA-N. The full InChI is InChI=1S/C31H30N2O5/c32-18-23-15-16-24-19-33(30(34)29(22-11-5-2-6-12-22)38-25-13-7-8-14-25)27(31(35)36)17-26(24)28(23)37-20-21-9-3-1-4-10-21/h1-6,9-12,15-16,25,27,29H,7-8,13-14,17,19-20H2,(H,35,36)/t27-,29-/m1/s1.

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

(3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 510.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).