2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile

C22H21ClN4O2 — CID 71736802

IUPAC2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile
SMILESCc1ccc(CN2C(=O)N(c3ccc(C#N)c(Cl)c3C)C(=O)C23CCCC3)cn1
InChIInChI=1S/C22H21ClN4O2/c1-14-5-6-16(12-25-14)13-26-21(29)27(20(28)22(26)9-3-4-10-22)18-8-7-17(11-24)19(23)15(18)2/h5-8,12H,3-4,9-10,13H2,1-2H3
InChIKeyLLJPDINNRYULEG-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.51
Rot. Bonds3

About 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile

2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile (PubChem CID 71736802) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile
PubChem CID71736802
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile
SMILESCc1ccc(CN2C(=O)N(c3ccc(C#N)c(Cl)c3C)C(=O)C23CCCC3)cn1
InChIInChI=1S/C22H21ClN4O2/c1-14-5-6-16(12-25-14)13-26-21(29)27(20(28)22(26)9-3-4-10-22)18-8-7-17(11-24)19(23)15(18)2/h5-8,12H,3-4,9-10,13H2,1-2H3
InChIKeyLLJPDINNRYULEG-UHFFFAOYSA-N
XLogP4.51
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.51
H-Bond Donors ≤ 50
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 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile (CID 71736802) is 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile is Cc1ccc(CN2C(=O)N(c3ccc(C#N)c(Cl)c3C)C(=O)C23CCCC3)cn1.
What is the InChIKey of 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile?
The InChIKey is LLJPDINNRYULEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-14-5-6-16(12-25-14)13-26-21(29)27(20(28)22(26)9-3-4-10-22)18-8-7-17(11-24)19(23)15(18)2/h5-8,12H,3-4,9-10,13H2,1-2H3.
What are the key properties of 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile?
2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile has a molecular weight of 408.89 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[1-[(6-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]benzonitrile is sourced from PubChem (CID 71736802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).