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

C31H32FNO6 — CID 146505550

IUPAC(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1ccccc1F)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1CCCC1)c1ccccc1)C2
InChIInChI=1S/C31H32FNO6/c1-37-27-16-15-21-18-33(30(34)28(20-9-3-2-4-10-20)39-23-12-6-7-13-23)26(31(35)36)17-24(21)29(27)38-19-22-11-5-8-14-25(22)32/h2-5,8-11,14-16,23,26,28H,6-7,12-13,17-19H2,1H3,(H,35,36)/t26-,28-/m0/s1
InChIKeyWTVHTAOGDUIQSJ-XCZPVHLTSA-N
MW533.60 g/mol
LogP5.45
Rot. Bonds9

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

(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505550) has the molecular formula C31H32FNO6 and a molecular weight of 533.60 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID146505550
Molecular FormulaC31H32FNO6
Molecular Weight533.60 g/mol
Exact Mass533.22
IUPAC Name(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1ccccc1F)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1CCCC1)c1ccccc1)C2
InChIInChI=1S/C31H32FNO6/c1-37-27-16-15-21-18-33(30(34)28(20-9-3-2-4-10-20)39-23-12-6-7-13-23)26(31(35)36)17-24(21)29(27)38-19-22-11-5-8-14-25(22)32/h2-5,8-11,14-16,23,26,28H,6-7,12-13,17-19H2,1H3,(H,35,36)/t26-,28-/m0/s1
InChIKeyWTVHTAOGDUIQSJ-XCZPVHLTSA-N
XLogP5.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505550) is (3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1F)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1CCCC1)c1ccccc1)C2.
What is the InChIKey of (3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WTVHTAOGDUIQSJ-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H32FNO6/c1-37-27-16-15-21-18-33(30(34)28(20-9-3-2-4-10-20)39-23-12-6-7-13-23)26(31(35)36)17-24(21)29(27)38-19-22-11-5-8-14-25(22)32/h2-5,8-11,14-16,23,26,28H,6-7,12-13,17-19H2,1H3,(H,35,36)/t26-,28-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 533.60 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-5-[(2-fluorophenyl)methoxy]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).