4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile

C18H22N4O2 — CID 98785097

IUPAC4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile
SMILESCC(C)N1C(=O)N[C@]2(CCN([C@H](C)c3ccc(C#N)cc3)C2)C1=O
InChIInChI=1S/C18H22N4O2/c1-12(2)22-16(23)18(20-17(22)24)8-9-21(11-18)13(3)15-6-4-14(10-19)5-7-15/h4-7,12-13H,8-9,11H2,1-3H3,(H,20,24)/t13-,18+/m1/s1
InChIKeyCFYZZHAAPHJWFT-ACJLOTCBSA-N
MW326.40 g/mol
LogP2.02
Rot. Bonds3

About 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile

4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile (PubChem CID 98785097) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile
PubChem CID98785097
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile
SMILESCC(C)N1C(=O)N[C@]2(CCN([C@H](C)c3ccc(C#N)cc3)C2)C1=O
InChIInChI=1S/C18H22N4O2/c1-12(2)22-16(23)18(20-17(22)24)8-9-21(11-18)13(3)15-6-4-14(10-19)5-7-15/h4-7,12-13H,8-9,11H2,1-3H3,(H,20,24)/t13-,18+/m1/s1
InChIKeyCFYZZHAAPHJWFT-ACJLOTCBSA-N
XLogP2.02
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile?
The IUPAC name of 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile (CID 98785097) is 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile is CC(C)N1C(=O)N[C@]2(CCN([C@H](C)c3ccc(C#N)cc3)C2)C1=O.
What is the InChIKey of 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile?
The InChIKey is CFYZZHAAPHJWFT-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12(2)22-16(23)18(20-17(22)24)8-9-21(11-18)13(3)15-6-4-14(10-19)5-7-15/h4-7,12-13H,8-9,11H2,1-3H3,(H,20,24)/t13-,18+/m1/s1.
What are the key properties of 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile?
4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile is sourced from PubChem (CID 98785097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).