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

C23H19N3O4 — CID 51973955

IUPAC(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccn2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O4/c1-26-21(14-9-10-17-18(12-14)30-13-29-17)20(15-6-2-3-7-16(15)23(26)28)22(27)25-19-8-4-5-11-24-19/h2-12,20-21H,13H2,1H3,(H,24,25,27)/t20-,21+/m0/s1
InChIKeyOQXYGVYABBJMAR-LEWJYISDSA-N
MW401.42 g/mol
LogP3.36
Rot. Bonds3

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

(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51973955) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51973955
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccn2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O4/c1-26-21(14-9-10-17-18(12-14)30-13-29-17)20(15-6-2-3-7-16(15)23(26)28)22(27)25-19-8-4-5-11-24-19/h2-12,20-21H,13H2,1H3,(H,24,25,27)/t20-,21+/m0/s1
InChIKeyOQXYGVYABBJMAR-LEWJYISDSA-N
XLogP3.36
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 51973955) is (3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccn2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is OQXYGVYABBJMAR-LEWJYISDSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-26-21(14-9-10-17-18(12-14)30-13-29-17)20(15-6-2-3-7-16(15)23(26)28)22(27)25-19-8-4-5-11-24-19/h2-12,20-21H,13H2,1H3,(H,24,25,27)/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51973955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).