methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate

C19H16ClN3O3 — CID 171502149

IUPACmethyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N(Cc1ccc2ccc(Cl)nc2c1)C(C)=O
InChIInChI=1S/C19H16ClN3O3/c1-12(24)23(16-4-3-9-21-18(16)19(25)26-2)11-13-5-6-14-7-8-17(20)22-15(14)10-13/h3-10H,11H2,1-2H3
InChIKeySXMASHWGQQAUOT-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.62
Rot. Bonds4

About methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate

methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate (PubChem CID 171502149) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate
PubChem CID171502149
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Namemethyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N(Cc1ccc2ccc(Cl)nc2c1)C(C)=O
InChIInChI=1S/C19H16ClN3O3/c1-12(24)23(16-4-3-9-21-18(16)19(25)26-2)11-13-5-6-14-7-8-17(20)22-15(14)10-13/h3-10H,11H2,1-2H3
InChIKeySXMASHWGQQAUOT-UHFFFAOYSA-N
XLogP3.62
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloroquinolin-7-yl)methyl]-N-quinolin-8-ylacetamide
CID 171501804
N-[(2-aminoquinolin-7-yl)methyl]-N-[2-(hydroxymethyl)-3-pyridinyl]acetamide
CID 171501102
N-[(2-methylquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)acetamide
CID 171501797
N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-2-carboxamide
CID 171501824
N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methyl-6-methylsulfonylphenyl)acetamide
CID 171502111
N-[(2-aminoquinolin-7-yl)methyl]-2-methoxy-N-(2-methylsulfonyl-3-pyridinyl)acetamide
CID 171502057
methyl 3-[acetyl(pyridin-2-yl)amino]pyridine-2-carboxylate
CID 91144843
methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate
CID 142511916
N-[(4-chlorophenyl)methyl]-N-[2-(methoxymethoxy)phenyl]acetamide
CID 139823913
N-[(2-aminoquinolin-7-yl)methyl]-N-(2-chloro-6-methylsulfonylphenyl)acetamide
CID 171501575
methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate
CID 171090681
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide
CID 171501412

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate (CID 171502149) is methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate is COC(=O)c1ncccc1N(Cc1ccc2ccc(Cl)nc2c1)C(C)=O.
What is the InChIKey of methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate?
The InChIKey is SXMASHWGQQAUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-12(24)23(16-4-3-9-21-18(16)19(25)26-2)11-13-5-6-14-7-8-17(20)22-15(14)10-13/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate?
methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate has a molecular weight of 369.81 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 171502149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).