5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one

C19H20ClN3O2 — CID 86686009

IUPAC5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one
SMILESCC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(OC2CCNC2)c1
InChIInChI=1S/C19H20ClN3O2/c1-19(2)17-7-12(20)3-4-16(17)18(24)23(19)13-8-15(11-22-9-13)25-14-5-6-21-10-14/h3-4,7-9,11,14,21H,5-6,10H2,1-2H3
InChIKeySMDVVPICDCCWJS-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.37
Rot. Bonds3

About 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one

5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one (PubChem CID 86686009) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one
PubChem CID86686009
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one
SMILESCC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(OC2CCNC2)c1
InChIInChI=1S/C19H20ClN3O2/c1-19(2)17-7-12(20)3-4-16(17)18(24)23(19)13-8-15(11-22-9-13)25-14-5-6-21-10-14/h3-4,7-9,11,14,21H,5-6,10H2,1-2H3
InChIKeySMDVVPICDCCWJS-UHFFFAOYSA-N
XLogP3.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one (CID 86686009) is 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one is CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(OC2CCNC2)c1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one?
The InChIKey is SMDVVPICDCCWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-19(2)17-7-12(20)3-4-16(17)18(24)23(19)13-8-15(11-22-9-13)25-14-5-6-21-10-14/h3-4,7-9,11,14,21H,5-6,10H2,1-2H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one?
5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one has a molecular weight of 357.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one is sourced from PubChem (CID 86686009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).