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

C26H25N3O4 — CID 93020545

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccccn2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25N3O4/c1-2-13-29-24(17-10-11-21-22(14-17)33-16-32-21)23(19-8-3-4-9-20(19)26(29)31)25(30)28-15-18-7-5-6-12-27-18/h3-12,14,23-24H,2,13,15-16H2,1H3,(H,28,30)/t23-,24-/m1/s1
InChIKeyLDMNPRBPMXAPNW-DNQXCXABSA-N
MW443.50 g/mol
LogP3.82
Rot. Bonds6

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

(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020545) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020545
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccccn2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25N3O4/c1-2-13-29-24(17-10-11-21-22(14-17)33-16-32-21)23(19-8-3-4-9-20(19)26(29)31)25(30)28-15-18-7-5-6-12-27-18/h3-12,14,23-24H,2,13,15-16H2,1H3,(H,28,30)/t23-,24-/m1/s1
InChIKeyLDMNPRBPMXAPNW-DNQXCXABSA-N
XLogP3.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 46113337
(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51973955
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51972035
(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)-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
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838
ethyl 2-[2-[[(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51973387
(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10669420

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 93020545) is (3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is CCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccccn2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LDMNPRBPMXAPNW-DNQXCXABSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-2-13-29-24(17-10-11-21-22(14-17)33-16-32-21)23(19-8-3-4-9-20(19)26(29)31)25(30)28-15-18-7-5-6-12-27-18/h3-12,14,23-24H,2,13,15-16H2,1H3,(H,28,30)/t23-,24-/m1/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.82, 6 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)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).