trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C24H19N3O3 — CID 134814226

IUPACtrans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIInChI=1S/C24H19N3O3/c28-22(21-12-20(21)16-4-3-11-25-13-16)26-17-9-7-15(8-10-17)14-27-23(29)18-5-1-2-6-19(18)24(27)30/h1-11,13,20-21H,12,14H2,(H,26,28)/t20-,21+/m1/s1
InChIKeyZFFWKXDUNGUFER-RTWAWAEBSA-N
MW397.43 g/mol
LogP3.62
Rot. Bonds5

About trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 134814226) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID134814226
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Nametrans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIInChI=1S/C24H19N3O3/c28-22(21-12-20(21)16-4-3-11-25-13-16)26-17-9-7-15(8-10-17)14-27-23(29)18-5-1-2-6-19(18)24(27)30/h1-11,13,20-21H,12,14H2,(H,26,28)/t20-,21+/m1/s1
InChIKeyZFFWKXDUNGUFER-RTWAWAEBSA-N
XLogP3.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 134814226) is trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@@H]1c1cccnc1.
What is the InChIKey of trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is ZFFWKXDUNGUFER-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H19N3O3/c28-22(21-12-20(21)16-4-3-11-25-13-16)26-17-9-7-15(8-10-17)14-27-23(29)18-5-1-2-6-19(18)24(27)30/h1-11,13,20-21H,12,14H2,(H,26,28)/t20-,21+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 134814226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).