3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H25ClN6O3 — CID 167720041

IUPAC3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN(Cc4ccc(Cl)nn4)C4CCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H25ClN6O3/c24-20-5-2-16(27-28-20)13-29(17-7-8-25-10-17)11-14-1-3-18-15(9-14)12-30(23(18)33)19-4-6-21(31)26-22(19)32/h1-3,5,9,17,19,25H,4,6-8,10-13H2,(H,26,31,32)
InChIKeyDUVFHTBQGDZIPL-UHFFFAOYSA-N
MW468.95 g/mol
LogP1.26
Rot. Bonds6

About 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167720041) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167720041
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN(Cc4ccc(Cl)nn4)C4CCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H25ClN6O3/c24-20-5-2-16(27-28-20)13-29(17-7-8-25-10-17)11-14-1-3-18-15(9-14)12-30(23(18)33)19-4-6-21(31)26-22(19)32/h1-3,5,9,17,19,25H,4,6-8,10-13H2,(H,26,31,32)
InChIKeyDUVFHTBQGDZIPL-UHFFFAOYSA-N
XLogP1.26
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[ethyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730083
3-[6-[[methyl-[(3S)-pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735068
3-[6-[[(4-hydroxypiperidin-3-yl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727319
3-[6-[methyl(pyrrolidin-3-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174206747
3-[3-oxo-6-[[4-[(3S)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727516
3-[6-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731246
3-[6-[(2-methylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728510
3-[6-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728903
3-[6-[[[(3R,4S)-3-hydroxypiperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736321
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721437
3-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridin-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724018

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167720041) is 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN(Cc4ccc(Cl)nn4)C4CCNC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DUVFHTBQGDZIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c24-20-5-2-16(27-28-20)13-29(17-7-8-25-10-17)11-14-1-3-18-15(9-14)12-30(23(18)33)19-4-6-21(31)26-22(19)32/h1-3,5,9,17,19,25H,4,6-8,10-13H2,(H,26,31,32).
What are the key properties of 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 468.95 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(6-chloropyridazin-3-yl)methyl-pyrrolidin-3-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167720041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).