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

C24H21N3O4 — CID 51972035

IUPAC(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)NCc2cccnc2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N3O4/c1-27-22(16-8-9-19-20(11-16)31-14-30-19)21(17-6-2-3-7-18(17)24(27)29)23(28)26-13-15-5-4-10-25-12-15/h2-12,21-22H,13-14H2,1H3,(H,26,28)/t21-,22-/m0/s1
InChIKeyLGFDVHZETKFAGF-VXKWHMMOSA-N
MW415.45 g/mol
LogP3.04
Rot. Bonds4

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

(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51972035) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51972035
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)NCc2cccnc2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N3O4/c1-27-22(16-8-9-19-20(11-16)31-14-30-19)21(17-6-2-3-7-18(17)24(27)29)23(28)26-13-15-5-4-10-25-12-15/h2-12,21-22H,13-14H2,1H3,(H,26,28)/t21-,22-/m0/s1
InChIKeyLGFDVHZETKFAGF-VXKWHMMOSA-N
XLogP3.04
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93382505
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
(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)-2-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51682482
2-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 4583014
2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 46112629
(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020545
(3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971860
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
ethyl 4-[(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97266746
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
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 51972035) is (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@H](C(=O)NCc2cccnc2)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LGFDVHZETKFAGF-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-27-22(16-8-9-19-20(11-16)31-14-30-19)21(17-6-2-3-7-18(17)24(27)29)23(28)26-13-15-5-4-10-25-12-15/h2-12,21-22H,13-14H2,1H3,(H,26,28)/t21-,22-/m0/s1.
What are the key properties of (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51972035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).