methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate

C32H41N5O3 — CID 44511968

IUPACmethyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3C)CC2)cc1
InChIInChI=1S/C32H41N5O3/c1-22-10-15-33-20-27(22)21-37(28-8-6-26(7-9-28)32(39)40-5)29-13-18-36(19-14-29)24(3)12-17-35-31(38)30-23(2)11-16-34-25(30)4/h6-11,15-16,20,24,29H,12-14,17-19,21H2,1-5H3,(H,35,38)
InChIKeyGDTSDADPILVFMC-UHFFFAOYSA-N
MW543.71 g/mol
LogP4.87
Rot. Bonds10

About methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate

methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate (PubChem CID 44511968) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 g/mol. Its IUPAC name is methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate
PubChem CID44511968
Molecular FormulaC32H41N5O3
Molecular Weight543.71 g/mol
Exact Mass543.32
IUPAC Namemethyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3C)CC2)cc1
InChIInChI=1S/C32H41N5O3/c1-22-10-15-33-20-27(22)21-37(28-8-6-26(7-9-28)32(39)40-5)29-13-18-36(19-14-29)24(3)12-17-35-31(38)30-23(2)11-16-34-25(30)4/h6-11,15-16,20,24,29H,12-14,17-19,21H2,1-5H3,(H,35,38)
InChIKeyGDTSDADPILVFMC-UHFFFAOYSA-N
XLogP4.87
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate (CID 44511968) is methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate is COC(=O)c1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3C)CC2)cc1.
What is the InChIKey of methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate?
The InChIKey is GDTSDADPILVFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3/c1-22-10-15-33-20-27(22)21-37(28-8-6-26(7-9-28)32(39)40-5)29-13-18-36(19-14-29)24(3)12-17-35-31(38)30-23(2)11-16-34-25(30)4/h6-11,15-16,20,24,29H,12-14,17-19,21H2,1-5H3,(H,35,38).
What are the key properties of methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate?
methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate has a molecular weight of 543.71 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-[(4-methyl-3-pyridinyl)methyl]amino]benzoate is sourced from PubChem (CID 44511968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).