(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide

C24H28N2O5 — CID 93135615

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCCOC)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H28N2O5/c1-3-12-26-22(16-9-10-19-20(14-16)31-15-30-19)21(23(27)25-11-6-13-29-2)17-7-4-5-8-18(17)24(26)28/h4-5,7-10,14,21-22H,3,6,11-13,15H2,1-2H3,(H,25,27)/t21-,22-/m1/s1
InChIKeyVALFRWOHKQJTCM-FGZHOGPDSA-N
MW424.50 g/mol
LogP3.26
Rot. Bonds8

About (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93135615) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93135615
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCCOC)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H28N2O5/c1-3-12-26-22(16-9-10-19-20(14-16)31-15-30-19)21(23(27)25-11-6-13-29-2)17-7-4-5-8-18(17)24(26)28/h4-5,7-10,14,21-22H,3,6,11-13,15H2,1-2H3,(H,25,27)/t21-,22-/m1/s1
InChIKeyVALFRWOHKQJTCM-FGZHOGPDSA-N
XLogP3.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020545
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 46113337
(3S,4R)-N-(2-methoxyethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020743
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10669420
(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 93020565
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062096
(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062093
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421783
(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 (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide (CID 93135615) is (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide is CCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCCOC)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VALFRWOHKQJTCM-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-12-26-22(16-9-10-19-20(14-16)31-15-30-19)21(23(27)25-11-6-13-29-2)17-7-4-5-8-18(17)24(26)28/h4-5,7-10,14,21-22H,3,6,11-13,15H2,1-2H3,(H,25,27)/t21-,22-/m1/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93135615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).