8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one

C33H35Cl2N5O10S — CID 163854380

IUPAC8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one
SMILESCC(C)CC(=O)c1c(N2CCOCC2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(C)CC(=O)c1c(S(C)=O)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C18H20ClN3O5.C15H15ClN2O5S/c1-10(2)9-13(23)15-17(24)14-12(22(25)26)4-3-11(19)16(14)20-18(15)21-5-7-27-8-6-21;1-7(2)6-10(19)12-14(20)11-9(18(21)22)5-4-8(16)13(11)17-15(12)24(3)23/h3-4,10H,5-9H2,1-2H3,(H,20,24);4-5,7H,6H2,1-3H3,(H,17,20)
InChIKeyOXBNWIYYHHFADV-UHFFFAOYSA-N
MW764.64 g/mol
LogP6.21
Rot. Bonds10

About 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one

8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one (PubChem CID 163854380) has the molecular formula C33H35Cl2N5O10S and a molecular weight of 764.64 g/mol. Its IUPAC name is 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one
PubChem CID163854380
Molecular FormulaC33H35Cl2N5O10S
Molecular Weight764.64 g/mol
Exact Mass763.15
IUPAC Name8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one
SMILESCC(C)CC(=O)c1c(N2CCOCC2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(C)CC(=O)c1c(S(C)=O)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C18H20ClN3O5.C15H15ClN2O5S/c1-10(2)9-13(23)15-17(24)14-12(22(25)26)4-3-11(19)16(14)20-18(15)21-5-7-27-8-6-21;1-7(2)6-10(19)12-14(20)11-9(18(21)22)5-4-8(16)13(11)17-15(12)24(3)23/h3-4,10H,5-9H2,1-2H3,(H,20,24);4-5,7H,6H2,1-3H3,(H,17,20)
InChIKeyOXBNWIYYHHFADV-UHFFFAOYSA-N
XLogP6.21
TPSA215.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.64
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one?
The IUPAC name of 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one (CID 163854380) is 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one is CC(C)CC(=O)c1c(N2CCOCC2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(C)CC(=O)c1c(S(C)=O)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.
What is the InChIKey of 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one?
The InChIKey is OXBNWIYYHHFADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5.C15H15ClN2O5S/c1-10(2)9-13(23)15-17(24)14-12(22(25)26)4-3-11(19)16(14)20-18(15)21-5-7-27-8-6-21;1-7(2)6-10(19)12-14(20)11-9(18(21)22)5-4-8(16)13(11)17-15(12)24(3)23/h3-4,10H,5-9H2,1-2H3,(H,20,24);4-5,7H,6H2,1-3H3,(H,17,20).
What are the key properties of 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one?
8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one has a molecular weight of 764.64 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one is sourced from PubChem (CID 163854380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).