methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate

C23H27N5O3 — CID 11293092

IUPACmethyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCC(CNc2nccc(C)c2NC(=O)CC#N)CC1
InChIInChI=1S/C23H27N5O3/c1-16-8-12-25-22(21(16)27-20(29)7-11-24)26-15-17-9-13-28(14-10-17)19-6-4-3-5-18(19)23(30)31-2/h3-6,8,12,17H,7,9-10,13-15H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyJHIJYNMCRAMFML-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.36
Rot. Bonds7

About methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate

methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate (PubChem CID 11293092) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate
PubChem CID11293092
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Namemethyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCC(CNc2nccc(C)c2NC(=O)CC#N)CC1
InChIInChI=1S/C23H27N5O3/c1-16-8-12-25-22(21(16)27-20(29)7-11-24)26-15-17-9-13-28(14-10-17)19-6-4-3-5-18(19)23(30)31-2/h3-6,8,12,17H,7,9-10,13-15H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyJHIJYNMCRAMFML-UHFFFAOYSA-N
XLogP3.36
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate (CID 11293092) is methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate is COC(=O)c1ccccc1N1CCC(CNc2nccc(C)c2NC(=O)CC#N)CC1.
What is the InChIKey of methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate?
The InChIKey is JHIJYNMCRAMFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16-8-12-25-22(21(16)27-20(29)7-11-24)26-15-17-9-13-28(14-10-17)19-6-4-3-5-18(19)23(30)31-2/h3-6,8,12,17H,7,9-10,13-15H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate?
methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate has a molecular weight of 421.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 11293092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).