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

C27H30ClN7O5 — CID 137198476

IUPAC3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)C(CNc1c(Nc2ccc(Cl)c3c2C(=O)N(CCn2nn[nH]c2=O)C3)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C27H30ClN7O5/c1-5-27(3,4)16(19-9-6-14(2)40-19)12-29-21-22(24(37)23(21)36)30-18-8-7-17(28)15-13-34(25(38)20(15)18)10-11-35-26(39)31-32-33-35/h6-9,16,29-30H,5,10-13H2,1-4H3,(H,31,33,39)
InChIKeyJHGIZXNUFILFSC-UHFFFAOYSA-N
MW568.03 g/mol
LogP3.15
Rot. Bonds11

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

3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 137198476) has the molecular formula C27H30ClN7O5 and a molecular weight of 568.03 g/mol. Its IUPAC name is 3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID137198476
Molecular FormulaC27H30ClN7O5
Molecular Weight568.03 g/mol
Exact Mass567.20
IUPAC Name3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)C(CNc1c(Nc2ccc(Cl)c3c2C(=O)N(CCn2nn[nH]c2=O)C3)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C27H30ClN7O5/c1-5-27(3,4)16(19-9-6-14(2)40-19)12-29-21-22(24(37)23(21)36)30-18-8-7-17(28)15-13-34(25(38)20(15)18)10-11-35-26(39)31-32-33-35/h6-9,16,29-30H,5,10-13H2,1-4H3,(H,31,33,39)
InChIKeyJHGIZXNUFILFSC-UHFFFAOYSA-N
XLogP3.15
TPSA155.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.03
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]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-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione (CID 137198476) is 3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione is CCC(C)(C)C(CNc1c(Nc2ccc(Cl)c3c2C(=O)N(CCn2nn[nH]c2=O)C3)c(=O)c1=O)c1ccc(C)o1.
What is the InChIKey of 3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is JHGIZXNUFILFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O5/c1-5-27(3,4)16(19-9-6-14(2)40-19)12-29-21-22(24(37)23(21)36)30-18-8-7-17(28)15-13-34(25(38)20(15)18)10-11-35-26(39)31-32-33-35/h6-9,16,29-30H,5,10-13H2,1-4H3,(H,31,33,39).
What are the key properties of 3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione?
3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 568.03 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-3-oxo-2-[2-(5-oxo-1H-tetrazol-4-yl)ethyl]-1H-isoindol-4-yl]amino]-4-[[3,3-dimethyl-2-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 137198476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).