4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid

C46H54BClN4O8S2 — CID 159549909

IUPAC4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2ccc(C3CC3)nc2c1.Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2ccc(Cl)nc2c1.OB(O)C1CC1
InChIInChI=1S/C23H26N2O3S.C20H21ClN2O3S.C3H7BO2/c1-14-23(15(2)28-25-14)18-11-21-19(9-10-20(24-21)17-7-8-17)22(12-18)29(26,27)13-16-5-3-4-6-16;1-12-20(13(2)26-23-12)15-9-17-16(7-8-19(21)22-17)18(10-15)27(24,25)11-14-5-3-4-6-14;5-4(6)3-1-2-3/h9-12,16-17H,3-8,13H2,1-2H3;7-10,14H,3-6,11H2,1-2H3;3,5-6H,1-2H2
InChIKeyMFGGVJCBLOEQPS-UHFFFAOYSA-N
MW901.36 g/mol
LogP10.10
Rot. Bonds10

About 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid

4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid (PubChem CID 159549909) has the molecular formula C46H54BClN4O8S2 and a molecular weight of 901.36 g/mol. Its IUPAC name is 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid.

Molecular Properties

Compound Name4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid
PubChem CID159549909
Molecular FormulaC46H54BClN4O8S2
Molecular Weight901.36 g/mol
Exact Mass900.32
IUPAC Name4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2ccc(C3CC3)nc2c1.Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2ccc(Cl)nc2c1.OB(O)C1CC1
InChIInChI=1S/C23H26N2O3S.C20H21ClN2O3S.C3H7BO2/c1-14-23(15(2)28-25-14)18-11-21-19(9-10-20(24-21)17-7-8-17)22(12-18)29(26,27)13-16-5-3-4-6-16;1-12-20(13(2)26-23-12)15-9-17-16(7-8-19(21)22-17)18(10-15)27(24,25)11-14-5-3-4-6-14;5-4(6)3-1-2-3/h9-12,16-17H,3-8,13H2,1-2H3;7-10,14H,3-6,11H2,1-2H3;3,5-6H,1-2H2
InChIKeyMFGGVJCBLOEQPS-UHFFFAOYSA-N
XLogP10.10
TPSA186.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.36
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid with MolForge

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Related Compounds

2-chloro-N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
CID 118094028
4-[5-(cyclopropylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CID 153079461
2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine
CID 144852435
N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinoline-5-sulfonamide
CID 144852412
[4-(cyclopentylmethylsulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]methanol
CID 158140170
4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine
CID 146801414
7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
CID 159291371
3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole
CID 158990242
5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one
CID 161119931
N-cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxybenzenesulfonamide
CID 53054200
trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide
CID 118094080
trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 118094011

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid?
The IUPAC name of 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid (CID 159549909) is 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid.
What is the SMILES notation for 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid?
The canonical SMILES for 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid is Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2ccc(C3CC3)nc2c1.Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2ccc(Cl)nc2c1.OB(O)C1CC1.
What is the InChIKey of 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid?
The InChIKey is MFGGVJCBLOEQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S.C20H21ClN2O3S.C3H7BO2/c1-14-23(15(2)28-25-14)18-11-21-19(9-10-20(24-21)17-7-8-17)22(12-18)29(26,27)13-16-5-3-4-6-16;1-12-20(13(2)26-23-12)15-9-17-16(7-8-19(21)22-17)18(10-15)27(24,25)11-14-5-3-4-6-14;5-4(6)3-1-2-3/h9-12,16-17H,3-8,13H2,1-2H3;7-10,14H,3-6,11H2,1-2H3;3,5-6H,1-2H2.
What are the key properties of 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid?
4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid has a molecular weight of 901.36 g/mol, XLogP of 10.10, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid is sourced from PubChem (CID 159549909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).