[5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H24ClN3O3 — CID 11711329

IUPAC[5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1(C)CCN(c2ccc(OC(=O)N3CCc4cc(Cl)ccc4C3)nc2)C(=O)C1
InChIInChI=1S/C22H24ClN3O3/c1-22(2)8-10-26(20(27)12-22)18-5-6-19(24-13-18)29-21(28)25-9-7-15-11-17(23)4-3-16(15)14-25/h3-6,11,13H,7-10,12,14H2,1-2H3
InChIKeyPXVRJYJYLOXPAU-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.45
Rot. Bonds2

About [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

[5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11711329) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11711329
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1(C)CCN(c2ccc(OC(=O)N3CCc4cc(Cl)ccc4C3)nc2)C(=O)C1
InChIInChI=1S/C22H24ClN3O3/c1-22(2)8-10-26(20(27)12-22)18-5-6-19(24-13-18)29-21(28)25-9-7-15-11-17(23)4-3-16(15)14-25/h3-6,11,13H,7-10,12,14H2,1-2H3
InChIKeyPXVRJYJYLOXPAU-UHFFFAOYSA-N
XLogP4.45
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11711329) is [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1(C)CCN(c2ccc(OC(=O)N3CCc4cc(Cl)ccc4C3)nc2)C(=O)C1.
What is the InChIKey of [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PXVRJYJYLOXPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-22(2)8-10-26(20(27)12-22)18-5-6-19(24-13-18)29-21(28)25-9-7-15-11-17(23)4-3-16(15)14-25/h3-6,11,13H,7-10,12,14H2,1-2H3.
What are the key properties of [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 413.91 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11711329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).