6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide

C20H20ClN3O3 — CID 166296286

IUPAC6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)NC2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClN3O3/c21-14-4-5-16-13(11-14)12-17(27-20(16)26)19(25)23-15-6-9-24(10-7-15)18-3-1-2-8-22-18/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,23,25)
InChIKeyQSACMSJWHOUBOF-UHFFFAOYSA-N
MW385.85 g/mol
LogP2.60
Rot. Bonds3

About 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide

6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 166296286) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID166296286
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)NC2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClN3O3/c21-14-4-5-16-13(11-14)12-17(27-20(16)26)19(25)23-15-6-9-24(10-7-15)18-3-1-2-8-22-18/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,23,25)
InChIKeyQSACMSJWHOUBOF-UHFFFAOYSA-N
XLogP2.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide (CID 166296286) is 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)NC2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is QSACMSJWHOUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-14-4-5-16-13(11-14)12-17(27-20(16)26)19(25)23-15-6-9-24(10-7-15)18-3-1-2-8-22-18/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,23,25).
What are the key properties of 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide?
6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 166296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).