methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate

C24H21N3O3 — CID 177167539

IUPACmethyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(-c3cc4c(C(C)=O)cc(C)cc4nc3C#N)cn2)C1
InChIInChI=1S/C24H21N3O3/c1-13-6-18(14(2)28)20-10-19(23(11-25)27-22(20)7-13)15-4-5-21(26-12-15)16-8-17(9-16)24(29)30-3/h4-7,10,12,16-17H,8-9H2,1-3H3
InChIKeyFEWYGESFTJMPQX-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.35
Rot. Bonds4

About methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate

methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate (PubChem CID 177167539) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate
PubChem CID177167539
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Namemethyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(-c3cc4c(C(C)=O)cc(C)cc4nc3C#N)cn2)C1
InChIInChI=1S/C24H21N3O3/c1-13-6-18(14(2)28)20-10-19(23(11-25)27-22(20)7-13)15-4-5-21(26-12-15)16-8-17(9-16)24(29)30-3/h4-7,10,12,16-17H,8-9H2,1-3H3
InChIKeyFEWYGESFTJMPQX-UHFFFAOYSA-N
XLogP4.35
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate (CID 177167539) is methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate is COC(=O)C1CC(c2ccc(-c3cc4c(C(C)=O)cc(C)cc4nc3C#N)cn2)C1.
What is the InChIKey of methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate?
The InChIKey is FEWYGESFTJMPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-13-6-18(14(2)28)20-10-19(23(11-25)27-22(20)7-13)15-4-5-21(26-12-15)16-8-17(9-16)24(29)30-3/h4-7,10,12,16-17H,8-9H2,1-3H3.
What are the key properties of methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate?
methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(5-acetyl-2-cyano-7-methylquinolin-3-yl)-2-pyridinyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 177167539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).