methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate

C24H32N4O3 — CID 24732251

IUPACmethyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(N(Cc3cccnc3)C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C24H32N4O3/c1-18(2)26-24(30)28(17-20-5-4-12-25-15-20)22-10-13-27(14-11-22)16-19-6-8-21(9-7-19)23(29)31-3/h4-9,12,15,18,22H,10-11,13-14,16-17H2,1-3H3,(H,26,30)
InChIKeyKXQQVBFRFUNIIK-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.45
Rot. Bonds7

About methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate (PubChem CID 24732251) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
PubChem CID24732251
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Namemethyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(N(Cc3cccnc3)C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C24H32N4O3/c1-18(2)26-24(30)28(17-20-5-4-12-25-15-20)22-10-13-27(14-11-22)16-19-6-8-21(9-7-19)23(29)31-3/h4-9,12,15,18,22H,10-11,13-14,16-17H2,1-3H3,(H,26,30)
InChIKeyKXQQVBFRFUNIIK-UHFFFAOYSA-N
XLogP3.45
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

N-(pyridin-3-ylmethyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 24732544
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
N-(1-methoxypropan-2-yl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 4614545
methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 26352779
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
3-cyclopentyl-1-cyclopropyl-1-(pyridin-3-ylmethyl)urea
CID 71937848
methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate
CID 26144039
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate (CID 24732251) is methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(N(Cc3cccnc3)C(=O)NC(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is KXQQVBFRFUNIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-18(2)26-24(30)28(17-20-5-4-12-25-15-20)22-10-13-27(14-11-22)16-19-6-8-21(9-7-19)23(29)31-3/h4-9,12,15,18,22H,10-11,13-14,16-17H2,1-3H3,(H,26,30).
What are the key properties of methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 424.55 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24732251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).