2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile

C35H38Cl2N6O4 — CID 158622842

IUPAC2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
SMILESCCC1CCCC12C(=O)N(c1ccc(C#N)c(Cl)c1C)C(=O)N2C.CCC1CCCC12NC(=O)N(c1ccc(C#N)c(Cl)c1C)C2=O
InChIInChI=1S/C18H20ClN3O2.C17H18ClN3O2/c1-4-13-6-5-9-18(13)16(23)22(17(24)21(18)3)14-8-7-12(10-20)15(19)11(14)2;1-3-12-5-4-8-17(12)15(22)21(16(23)20-17)13-7-6-11(9-19)14(18)10(13)2/h7-8,13H,4-6,9H2,1-3H3;6-7,12H,3-5,8H2,1-2H3,(H,20,23)
InChIKeyHYFIMBAILRUWRV-UHFFFAOYSA-N
MW677.63 g/mol
LogP7.39
Rot. Bonds4

About 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile

2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile (PubChem CID 158622842) has the molecular formula C35H38Cl2N6O4 and a molecular weight of 677.63 g/mol. Its IUPAC name is 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
PubChem CID158622842
Molecular FormulaC35H38Cl2N6O4
Molecular Weight677.63 g/mol
Exact Mass676.23
IUPAC Name2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
SMILESCCC1CCCC12C(=O)N(c1ccc(C#N)c(Cl)c1C)C(=O)N2C.CCC1CCCC12NC(=O)N(c1ccc(C#N)c(Cl)c1C)C2=O
InChIInChI=1S/C18H20ClN3O2.C17H18ClN3O2/c1-4-13-6-5-9-18(13)16(23)22(17(24)21(18)3)14-8-7-12(10-20)15(19)11(14)2;1-3-12-5-4-8-17(12)15(22)21(16(23)20-17)13-7-6-11(9-19)14(18)10(13)2/h7-8,13H,4-6,9H2,1-3H3;6-7,12H,3-5,8H2,1-2H3,(H,20,23)
InChIKeyHYFIMBAILRUWRV-UHFFFAOYSA-N
XLogP7.39
TPSA137.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile with MolForge

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Related Compounds

2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
CID 118462010
2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 71736643
4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile
CID 125499187
2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 71736965
2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 71736970
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
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile
CID 59273048
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024
2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 118453602
2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
CID 176554564
2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile
CID 70859579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile (CID 158622842) is 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile is CCC1CCCC12C(=O)N(c1ccc(C#N)c(Cl)c1C)C(=O)N2C.CCC1CCCC12NC(=O)N(c1ccc(C#N)c(Cl)c1C)C2=O.
What is the InChIKey of 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile?
The InChIKey is HYFIMBAILRUWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2.C17H18ClN3O2/c1-4-13-6-5-9-18(13)16(23)22(17(24)21(18)3)14-8-7-12(10-20)15(19)11(14)2;1-3-12-5-4-8-17(12)15(22)21(16(23)20-17)13-7-6-11(9-19)14(18)10(13)2/h7-8,13H,4-6,9H2,1-3H3;6-7,12H,3-5,8H2,1-2H3,(H,20,23).
What are the key properties of 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile?
2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile has a molecular weight of 677.63 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile is sourced from PubChem (CID 158622842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).