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

C26H28ClN3O6 — CID 159357721

IUPACcarbon dioxide;3-[(7-chloro-3-oxo-2-propyl-1H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCN1Cc2c(Cl)ccc(Nc3c(N[C@@H](c4ccc(C)o4)C(C)(C)C)c(=O)c3=O)c2C1=O.O=C=O
InChIInChI=1S/C25H28ClN3O4.CO2/c1-6-11-29-12-14-15(26)8-9-16(18(14)24(29)32)27-19-20(22(31)21(19)30)28-23(25(3,4)5)17-10-7-13(2)33-17;2-1-3/h7-10,23,27-28H,6,11-12H2,1-5H3;/t23-;/m0./s1
InChIKeyLIDDPSXCFKKRPF-BQAIUKQQSA-N
MW513.98 g/mol
LogP4.56
Rot. Bonds7

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

carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-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 159357721) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-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 Namecarbon dioxide;3-[(7-chloro-3-oxo-2-propyl-1H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID159357721
Molecular FormulaC26H28ClN3O6
Molecular Weight513.98 g/mol
Exact Mass513.17
IUPAC Namecarbon dioxide;3-[(7-chloro-3-oxo-2-propyl-1H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCN1Cc2c(Cl)ccc(Nc3c(N[C@@H](c4ccc(C)o4)C(C)(C)C)c(=O)c3=O)c2C1=O.O=C=O
InChIInChI=1S/C25H28ClN3O4.CO2/c1-6-11-29-12-14-15(26)8-9-16(18(14)24(29)32)27-19-20(22(31)21(19)30)28-23(25(3,4)5)17-10-7-13(2)33-17;2-1-3/h7-10,23,27-28H,6,11-12H2,1-5H3;/t23-;/m0./s1
InChIKeyLIDDPSXCFKKRPF-BQAIUKQQSA-N
XLogP4.56
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-1H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-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 carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-1H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 159357721) is carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-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 carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-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 carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-1H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is CCCN1Cc2c(Cl)ccc(Nc3c(N[C@@H](c4ccc(C)o4)C(C)(C)C)c(=O)c3=O)c2C1=O.O=C=O.
What is the InChIKey of carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-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 LIDDPSXCFKKRPF-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H28ClN3O4.CO2/c1-6-11-29-12-14-15(26)8-9-16(18(14)24(29)32)27-19-20(22(31)21(19)30)28-23(25(3,4)5)17-10-7-13(2)33-17;2-1-3/h7-10,23,27-28H,6,11-12H2,1-5H3;/t23-;/m0./s1.
What are the key properties of carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-1H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?
carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-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 513.98 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-[(7-chloro-3-oxo-2-propyl-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 159357721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).