3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H34N4O3 — CID 146209519

IUPAC3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)ccc1CN1CC(C(C)C)C1
InChIInChI=1S/C28H34N4O3/c1-17(2)22-14-31(15-22)13-20-8-7-19(11-18(20)3)12-29-23-6-4-5-21-16-32(28(35)26(21)23)24-9-10-25(33)30-27(24)34/h4-8,11,17,22,24,29H,9-10,12-16H2,1-3H3,(H,30,33,34)
InChIKeyYCASOBGLIGQBMJ-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.46
Rot. Bonds7

About 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146209519) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146209519
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)ccc1CN1CC(C(C)C)C1
InChIInChI=1S/C28H34N4O3/c1-17(2)22-14-31(15-22)13-20-8-7-19(11-18(20)3)12-29-23-6-4-5-21-16-32(28(35)26(21)23)24-9-10-25(33)30-27(24)34/h4-8,11,17,22,24,29H,9-10,12-16H2,1-3H3,(H,30,33,34)
InChIKeyYCASOBGLIGQBMJ-UHFFFAOYSA-N
XLogP3.46
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170004070
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione
CID 165172648
4-[[4-(2-azaspiro[3.5]nonan-2-ylmethyl)-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146195379
3-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716877
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[7-[[3-(1-aminoethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740245
3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718145
4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 165046565
3-[4-[[3-(ethylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729479
3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738027
3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 156837223

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146209519) is 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)ccc1CN1CC(C(C)C)C1.
What is the InChIKey of 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YCASOBGLIGQBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-17(2)22-14-31(15-22)13-20-8-7-19(11-18(20)3)12-29-23-6-4-5-21-16-32(28(35)26(21)23)24-9-10-25(33)30-27(24)34/h4-8,11,17,22,24,29H,9-10,12-16H2,1-3H3,(H,30,33,34).
What are the key properties of 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 474.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-methyl-4-[(3-propan-2-ylazetidin-1-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146209519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).