tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C23H24ClN3O3 — CID 3167155

IUPACtert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cc3ccc(C)c(C)c3nc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C23H24ClN3O3/c1-11-7-8-14-9-15(20(24)27-19(14)12(11)2)18-16(10-25)21(26)29-13(3)17(18)22(28)30-23(4,5)6/h7-9,18H,26H2,1-6H3
InChIKeyBQQOUOYJTIRPDN-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.93
Rot. Bonds2

About tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3167155) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID3167155
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Nametert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cc3ccc(C)c(C)c3nc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C23H24ClN3O3/c1-11-7-8-14-9-15(20(24)27-19(14)12(11)2)18-16(10-25)21(26)29-13(3)17(18)22(28)30-23(4,5)6/h7-9,18H,26H2,1-6H3
InChIKeyBQQOUOYJTIRPDN-UHFFFAOYSA-N
XLogP4.93
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-acetyl-2-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169283
prop-2-enyl (4S)-6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119679
methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1374274
tert-butyl 6-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 23800613
methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1151154
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
(4S)-5-acetyl-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 1140197
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
ethyl 6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3141895
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565
2-methoxyethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3170408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 3167155) is tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2cc3ccc(C)c(C)c3nc2Cl)C(C#N)=C(N)O1.
What is the InChIKey of tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is BQQOUOYJTIRPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-11-7-8-14-9-15(20(24)27-19(14)12(11)2)18-16(10-25)21(26)29-13(3)17(18)22(28)30-23(4,5)6/h7-9,18H,26H2,1-6H3.
What are the key properties of tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 425.92 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3167155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).