methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate

C26H26N4O3 — CID 11744072

IUPACmethyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1-c1ccc(CNc2nccc(C)c2NC(=O)CCC#N)cc1
InChIInChI=1S/C26H26N4O3/c1-17-6-4-7-21(23(17)26(32)33-3)20-11-9-19(10-12-20)16-29-25-24(18(2)13-15-28-25)30-22(31)8-5-14-27/h4,6-7,9-13,15H,5,8,16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyKQFISMVVQJLCFN-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.01
Rot. Bonds8

About methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate

methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate (PubChem CID 11744072) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate
PubChem CID11744072
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Namemethyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1-c1ccc(CNc2nccc(C)c2NC(=O)CCC#N)cc1
InChIInChI=1S/C26H26N4O3/c1-17-6-4-7-21(23(17)26(32)33-3)20-11-9-19(10-12-20)16-29-25-24(18(2)13-15-28-25)30-22(31)8-5-14-27/h4,6-7,9-13,15H,5,8,16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyKQFISMVVQJLCFN-UHFFFAOYSA-N
XLogP5.01
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate?
The IUPAC name of methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate (CID 11744072) is methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate?
The canonical SMILES for methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate is COC(=O)c1c(C)cccc1-c1ccc(CNc2nccc(C)c2NC(=O)CCC#N)cc1.
What is the InChIKey of methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate?
The InChIKey is KQFISMVVQJLCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-6-4-7-21(23(17)26(32)33-3)20-11-9-19(10-12-20)16-29-25-24(18(2)13-15-28-25)30-22(31)8-5-14-27/h4,6-7,9-13,15H,5,8,16H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate?
methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate has a molecular weight of 442.52 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[3-(3-cyanopropanoylamino)-4-methyl-2-pyridinyl]amino]methyl]phenyl]-6-methylbenzoate is sourced from PubChem (CID 11744072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).