3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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

C28H27ClN4O5 — CID 129157756

IUPAC3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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(c3cnccc3CO)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C28H27ClN4O5/c1-14-5-8-20(38-14)26(28(2,3)4)32-23-22(24(35)25(23)36)31-18-7-6-17(29)16-12-33(27(37)21(16)18)19-11-30-10-9-15(19)13-34/h5-11,26,31-32,34H,12-13H2,1-4H3/t26-/m0/s1
InChIKeyKTVFUPXWWSCLEP-SANMLTNESA-N
MW535.00 g/mol
LogP4.83
Rot. Bonds7

About 3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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-[4-(hydroxymethyl)-3-pyridinyl]-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 129157756) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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-[4-(hydroxymethyl)-3-pyridinyl]-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 CID129157756
Molecular FormulaC28H27ClN4O5
Molecular Weight535.00 g/mol
Exact Mass534.17
IUPAC Name3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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(c3cnccc3CO)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C28H27ClN4O5/c1-14-5-8-20(38-14)26(28(2,3)4)32-23-22(24(35)25(23)36)31-18-7-6-17(29)16-12-33(27(37)21(16)18)19-11-30-10-9-15(19)13-34/h5-11,26,31-32,34H,12-13H2,1-4H3/t26-/m0/s1
InChIKeyKTVFUPXWWSCLEP-SANMLTNESA-N
XLogP4.83
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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-[4-(hydroxymethyl)-3-pyridinyl]-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 129157756) is 3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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-[4-(hydroxymethyl)-3-pyridinyl]-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-[4-(hydroxymethyl)-3-pyridinyl]-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(c3cnccc3CO)C4)c(=O)c2=O)C(C)(C)C)o1.
What is the InChIKey of 3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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 KTVFUPXWWSCLEP-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-14-5-8-20(38-14)26(28(2,3)4)32-23-22(24(35)25(23)36)31-18-7-6-17(29)16-12-33(27(37)21(16)18)19-11-30-10-9-15(19)13-34/h5-11,26,31-32,34H,12-13H2,1-4H3/t26-/m0/s1.
What are the key properties of 3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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-[4-(hydroxymethyl)-3-pyridinyl]-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 535.00 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-2-[4-(hydroxymethyl)-3-pyridinyl]-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 129157756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).