5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one

C25H33ClN4O3 — CID 163942618

IUPAC5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one
SMILESCN(c1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1)C1CCN(C(O)OC(C)(C)C)C1
InChIInChI=1S/C25H33ClN4O3/c1-24(2,3)33-23(32)29-10-9-17(15-29)28(6)18-12-19(14-27-13-18)30-22(31)20-8-7-16(26)11-21(20)25(30,4)5/h7-8,11-14,17,23,32H,9-10,15H2,1-6H3
InChIKeyRSIGUBBKORKSJV-UHFFFAOYSA-N
MW473.02 g/mol
LogP4.23
Rot. Bonds5

About 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one

5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one (PubChem CID 163942618) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one
PubChem CID163942618
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Name5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one
SMILESCN(c1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1)C1CCN(C(O)OC(C)(C)C)C1
InChIInChI=1S/C25H33ClN4O3/c1-24(2,3)33-23(32)29-10-9-17(15-29)28(6)18-12-19(14-27-13-18)30-22(31)20-8-7-16(26)11-21(20)25(30,4)5/h7-8,11-14,17,23,32H,9-10,15H2,1-6H3
InChIKeyRSIGUBBKORKSJV-UHFFFAOYSA-N
XLogP4.23
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The IUPAC name of 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one (CID 163942618) is 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The canonical SMILES for 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one is CN(c1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1)C1CCN(C(O)OC(C)(C)C)C1.
What is the InChIKey of 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The InChIKey is RSIGUBBKORKSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-24(2,3)33-23(32)29-10-9-17(15-29)28(6)18-12-19(14-27-13-18)30-22(31)20-8-7-16(26)11-21(20)25(30,4)5/h7-8,11-14,17,23,32H,9-10,15H2,1-6H3.
What are the key properties of 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one?
5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one has a molecular weight of 473.02 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 163942618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).