3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

About 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129155146) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name	3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID	129155146
Molecular Formula	C26H31ClN4O4
Molecular Weight	499.01 g/mol
Exact Mass	498.20
IUPAC Name	3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
SMILES	Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N(CCN(C)C)C4)c(=O)c2=O)C(C)(C)C)o1
InChI	InChI=1S/C26H31ClN4O4/c1-14-7-10-18(35-14)24(26(2,3)4)29-21-20(22(32)23(21)33)28-17-9-8-16(27)15-13-31(12-11-30(5)6)25(34)19(15)17/h7-10,24,28-29H,11-13H2,1-6H3/t24-/m0/s1
InChIKey	LKFGCPPJLHMBJT-DEOSSOPVSA-N
XLogP	4.30
TPSA	94.89 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 129155146) is 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N(CCN(C)C)C4)c(=O)c2=O)C(C)(C)C)o1.

What is the InChIKey of 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is LKFGCPPJLHMBJT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-14-7-10-18(35-14)24(26(2,3)4)29-21-20(22(32)23(21)33)28-17-9-8-16(27)15-13-31(12-11-30(5)6)25(34)19(15)17/h7-10,24,28-29H,11-13H2,1-6H3/t24-/m0/s1.

What are the key properties of 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 499.01 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-chloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129155146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).