(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C20H17ClNO5- — CID 7062093

IUPAC(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESO=C([O-])[C@@H]1c2ccccc2C(=O)N(CCCCl)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClNO5/c21-8-3-9-22-18(12-6-7-15-16(10-12)27-11-26-15)17(20(24)25)13-4-1-2-5-14(13)19(22)23/h1-2,4-7,10,17-18H,3,8-9,11H2,(H,24,25)/p-1/t17-,18+/m1/s1
InChIKeyCZNHXLFELZUPCZ-MSOLQXFVSA-M
MW386.81 g/mol
LogP2.07
Rot. Bonds5

About (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 7062093) has the molecular formula C20H17ClNO5- and a molecular weight of 386.81 g/mol. Its IUPAC name is (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID7062093
Molecular FormulaC20H17ClNO5-
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESO=C([O-])[C@@H]1c2ccccc2C(=O)N(CCCCl)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClNO5/c21-8-3-9-22-18(12-6-7-15-16(10-12)27-11-26-15)17(20(24)25)13-4-1-2-5-14(13)19(22)23/h1-2,4-7,10,17-18H,3,8-9,11H2,(H,24,25)/p-1/t17-,18+/m1/s1
InChIKeyCZNHXLFELZUPCZ-MSOLQXFVSA-M
XLogP2.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062096
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 46113337
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020545
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 93020565
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7023237
(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51973955
ethyl 4-[(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97266746
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51972035

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 7062093) is (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is O=C([O-])[C@@H]1c2ccccc2C(=O)N(CCCCl)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is CZNHXLFELZUPCZ-MSOLQXFVSA-M. The full InChI is InChI=1S/C20H18ClNO5/c21-8-3-9-22-18(12-6-7-15-16(10-12)27-11-26-15)17(20(24)25)13-4-1-2-5-14(13)19(22)23/h1-2,4-7,10,17-18H,3,8-9,11H2,(H,24,25)/p-1/t17-,18+/m1/s1.
What are the key properties of (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 386.81 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 7062093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).