(3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C27H25NO5 — CID 139511433

IUPAC(3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H25NO5/c1-16(2)17-7-10-19(11-8-17)28-25(18-9-12-22-23(15-18)33-14-13-32-22)24(27(30)31)20-5-3-4-6-21(20)26(28)29/h3-12,15-16,24-25H,13-14H2,1-2H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyMAFNFNOXYXLJAV-LOSJGSFVSA-N
MW443.50 g/mol
LogP5.15
Rot. Bonds4

About (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511433) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139511433
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H25NO5/c1-16(2)17-7-10-19(11-8-17)28-25(18-9-12-22-23(15-18)33-14-13-32-22)24(27(30)31)20-5-3-4-6-21(20)26(28)29/h3-12,15-16,24-25H,13-14H2,1-2H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyMAFNFNOXYXLJAV-LOSJGSFVSA-N
XLogP5.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511433) is (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is MAFNFNOXYXLJAV-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H25NO5/c1-16(2)17-7-10-19(11-8-17)28-25(18-9-12-22-23(15-18)33-14-13-32-22)24(27(30)31)20-5-3-4-6-21(20)26(28)29/h3-12,15-16,24-25H,13-14H2,1-2H3,(H,30,31)/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).