2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide

C21H23N3O2 — CID 3236714

IUPAC2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C21H23N3O2/c25-20(23-13-15-6-5-11-22-12-15)18-10-4-7-16-14-24(21(26)19(16)18)17-8-2-1-3-9-17/h4-7,10-12,17H,1-3,8-9,13-14H2,(H,23,25)
InChIKeyNTBXAEAPCVHXTB-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.30
Rot. Bonds4

About 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide

2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide (PubChem CID 3236714) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
PubChem CID3236714
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C21H23N3O2/c25-20(23-13-15-6-5-11-22-12-15)18-10-4-7-16-14-24(21(26)19(16)18)17-8-2-1-3-9-17/h4-7,10-12,17H,1-3,8-9,13-14H2,(H,23,25)
InChIKeyNTBXAEAPCVHXTB-UHFFFAOYSA-N
XLogP3.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
The IUPAC name of 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide (CID 3236714) is 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide is O=C(NCc1cccnc1)c1cccc2c1C(=O)N(C1CCCCC1)C2.
What is the InChIKey of 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
The InChIKey is NTBXAEAPCVHXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-20(23-13-15-6-5-11-22-12-15)18-10-4-7-16-14-24(21(26)19(16)18)17-8-2-1-3-9-17/h4-7,10-12,17H,1-3,8-9,13-14H2,(H,23,25).
What are the key properties of 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide is sourced from PubChem (CID 3236714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).