(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C20H17NO5 — CID 94071371

IUPAC(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(C2CC2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO5/c22-19-14-4-2-1-3-13(14)17(20(23)24)18(21(19)12-6-7-12)11-5-8-15-16(9-11)26-10-25-15/h1-5,8-9,12,17-18H,6-7,10H2,(H,23,24)/t17-,18-/m0/s1
InChIKeyJHRFIVIKSLXTHD-ROUUACIJSA-N
MW351.36 g/mol
LogP2.94
Rot. Bonds3

About (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 94071371) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID94071371
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(C2CC2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO5/c22-19-14-4-2-1-3-13(14)17(20(23)24)18(21(19)12-6-7-12)11-5-8-15-16(9-11)26-10-25-15/h1-5,8-9,12,17-18H,6-7,10H2,(H,23,24)/t17-,18-/m0/s1
InChIKeyJHRFIVIKSLXTHD-ROUUACIJSA-N
XLogP2.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 94071371) is (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@H]1c2ccccc2C(=O)N(C2CC2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JHRFIVIKSLXTHD-ROUUACIJSA-N. The full InChI is InChI=1S/C20H17NO5/c22-19-14-4-2-1-3-13(14)17(20(23)24)18(21(19)12-6-7-12)11-5-8-15-16(9-11)26-10-25-15/h1-5,8-9,12,17-18H,6-7,10H2,(H,23,24)/t17-,18-/m0/s1.
What are the key properties of (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 94071371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).