methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate

C26H24N4O3 — CID 70976482

IUPACmethyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C#N)cn2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C26H24N4O3/c1-16-12-23(29-25-11-4-18(14-27)15-28-25)22-13-21(9-10-24(22)30(16)17(2)31)19-5-7-20(8-6-19)26(32)33-3/h4-11,13,15-16,23H,12H2,1-3H3,(H,28,29)/t16-,23+/m0/s1
InChIKeyNJWLDQMLHFOPRJ-QMHKHESXSA-N
MW440.50 g/mol
LogP4.71
Rot. Bonds4

About methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate

methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (PubChem CID 70976482) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
PubChem CID70976482
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Namemethyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C#N)cn2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C26H24N4O3/c1-16-12-23(29-25-11-4-18(14-27)15-28-25)22-13-21(9-10-24(22)30(16)17(2)31)19-5-7-20(8-6-19)26(32)33-3/h4-11,13,15-16,23H,12H2,1-3H3,(H,28,29)/t16-,23+/m0/s1
InChIKeyNJWLDQMLHFOPRJ-QMHKHESXSA-N
XLogP4.71
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (CID 70976482) is methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C#N)cn2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The InChIKey is NJWLDQMLHFOPRJ-QMHKHESXSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-16-12-23(29-25-11-4-18(14-27)15-28-25)22-13-21(9-10-24(22)30(16)17(2)31)19-5-7-20(8-6-19)26(32)33-3/h4-11,13,15-16,23H,12H2,1-3H3,(H,28,29)/t16-,23+/m0/s1.
What are the key properties of methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate has a molecular weight of 440.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is sourced from PubChem (CID 70976482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).