ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate

C22H33N5O3 — CID 10597960

IUPACethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1
InChIInChI=1S/C22H33N5O3/c1-5-30-21(28)18(12-15(2)3)25-22(29)26-10-7-17(8-11-26)14-27-16(4)24-19-13-23-9-6-20(19)27/h6,9,13,15,17-18H,5,7-8,10-12,14H2,1-4H3,(H,25,29)/t18-/m0/s1
InChIKeyLKCNJTLLVFILAY-SFHVURJKSA-N
MW415.54 g/mol
LogP3.14
Rot. Bonds7

About ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate

ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate (PubChem CID 10597960) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate
PubChem CID10597960
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nameethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1
InChIInChI=1S/C22H33N5O3/c1-5-30-21(28)18(12-15(2)3)25-22(29)26-10-7-17(8-11-26)14-27-16(4)24-19-13-23-9-6-20(19)27/h6,9,13,15,17-18H,5,7-8,10-12,14H2,1-4H3,(H,25,29)/t18-/m0/s1
InChIKeyLKCNJTLLVFILAY-SFHVURJKSA-N
XLogP3.14
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate (CID 10597960) is ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1.
What is the InChIKey of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate?
The InChIKey is LKCNJTLLVFILAY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-5-30-21(28)18(12-15(2)3)25-22(29)26-10-7-17(8-11-26)14-27-16(4)24-19-13-23-9-6-20(19)27/h6,9,13,15,17-18H,5,7-8,10-12,14H2,1-4H3,(H,25,29)/t18-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate?
ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate has a molecular weight of 415.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate is sourced from PubChem (CID 10597960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).