4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C21H25N3O2 — CID 10498135

IUPAC4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESC[C@@H](Nc1c(Nc2ccc(C#N)c3c2CCCC3)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C21H25N3O2/c1-12(21(2,3)4)23-17-18(20(26)19(17)25)24-16-10-9-13(11-22)14-7-5-6-8-15(14)16/h9-10,12,23-24H,5-8H2,1-4H3/t12-/m1/s1
InChIKeyXVRPFEFEOZKZKH-GFCCVEGCSA-N
MW351.45 g/mol
LogP3.62
Rot. Bonds4

About 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 10498135) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
PubChem CID10498135
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESC[C@@H](Nc1c(Nc2ccc(C#N)c3c2CCCC3)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C21H25N3O2/c1-12(21(2,3)4)23-17-18(20(26)19(17)25)24-16-10-9-13(11-22)14-7-5-6-8-15(14)16/h9-10,12,23-24H,5-8H2,1-4H3/t12-/m1/s1
InChIKeyXVRPFEFEOZKZKH-GFCCVEGCSA-N
XLogP3.62
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 10498135) is 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is C[C@@H](Nc1c(Nc2ccc(C#N)c3c2CCCC3)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is XVRPFEFEOZKZKH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-12(21(2,3)4)23-17-18(20(26)19(17)25)24-16-10-9-13(11-22)14-7-5-6-8-15(14)16/h9-10,12,23-24H,5-8H2,1-4H3/t12-/m1/s1.
What are the key properties of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 10498135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).