3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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

C30H30ClN3O5 — CID 129157562

IUPAC3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N(c3c(C)cccc3CO)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C30H30ClN3O5/c1-15-7-6-8-17(14-35)25(15)34-13-18-19(31)10-11-20(22(18)29(34)38)32-23-24(27(37)26(23)36)33-28(30(3,4)5)21-12-9-16(2)39-21/h6-12,28,32-33,35H,13-14H2,1-5H3/t28-/m0/s1
InChIKeyOZBWPMMPAVFEIV-NDEPHWFRSA-N
MW548.04 g/mol
LogP5.74
Rot. Bonds7

About 3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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-(hydroxymethyl)-6-methylphenyl]-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 129157562) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is 3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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 Name3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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 CID129157562
Molecular FormulaC30H30ClN3O5
Molecular Weight548.04 g/mol
Exact Mass547.19
IUPAC Name3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N(c3c(C)cccc3CO)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C30H30ClN3O5/c1-15-7-6-8-17(14-35)25(15)34-13-18-19(31)10-11-20(22(18)29(34)38)32-23-24(27(37)26(23)36)33-28(30(3,4)5)21-12-9-16(2)39-21/h6-12,28,32-33,35H,13-14H2,1-5H3/t28-/m0/s1
InChIKeyOZBWPMMPAVFEIV-NDEPHWFRSA-N
XLogP5.74
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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-(hydroxymethyl)-6-methylphenyl]-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 129157562) is 3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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-(hydroxymethyl)-6-methylphenyl]-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-(hydroxymethyl)-6-methylphenyl]-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(c3c(C)cccc3CO)C4)c(=O)c2=O)C(C)(C)C)o1.
What is the InChIKey of 3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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 OZBWPMMPAVFEIV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-15-7-6-8-17(14-35)25(15)34-13-18-19(31)10-11-20(22(18)29(34)38)32-23-24(27(37)26(23)36)33-28(30(3,4)5)21-12-9-16(2)39-21/h6-12,28,32-33,35H,13-14H2,1-5H3/t28-/m0/s1.
What are the key properties of 3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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-(hydroxymethyl)-6-methylphenyl]-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 548.04 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-2-[2-(hydroxymethyl)-6-methylphenyl]-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 129157562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).