ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate

C20H29N5O4 — CID 45207560

IUPACethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccnc2)CC1
InChIInChI=1S/C20H29N5O4/c1-2-29-20(28)24-9-5-16(6-10-24)23-18(26)12-17-19(27)22-8-11-25(17)14-15-4-3-7-21-13-15/h3-4,7,13,16-17H,2,5-6,8-12,14H2,1H3,(H,22,27)(H,23,26)
InChIKeyXPSYBYZOZSQLAX-UHFFFAOYSA-N
MW403.48 g/mol
LogP0.51
Rot. Bonds6

About ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 45207560) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID45207560
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Nameethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccnc2)CC1
InChIInChI=1S/C20H29N5O4/c1-2-29-20(28)24-9-5-16(6-10-24)23-18(26)12-17-19(27)22-8-11-25(17)14-15-4-3-7-21-13-15/h3-4,7,13,16-17H,2,5-6,8-12,14H2,1H3,(H,22,27)(H,23,26)
InChIKeyXPSYBYZOZSQLAX-UHFFFAOYSA-N
XLogP0.51
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[(2R)-1-benzyl-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
CID 26319974
ethyl 4-[[2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
CID 45220056
ethyl 4-(3-pyridin-3-ylpropanoylamino)piperidine-1-carboxylate
CID 31369357
N-cyclopropyl-2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56884569
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 45233956
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 45206372
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
2-[(2S)-1-benzyl-3-oxopiperazin-2-yl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 95149181
2-[(2S)-3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 25275532
3-[2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45167725
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 42095722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate (CID 45207560) is ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccnc2)CC1.
What is the InChIKey of ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is XPSYBYZOZSQLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-2-29-20(28)24-9-5-16(6-10-24)23-18(26)12-17-19(27)22-8-11-25(17)14-15-4-3-7-21-13-15/h3-4,7,13,16-17H,2,5-6,8-12,14H2,1H3,(H,22,27)(H,23,26).
What are the key properties of ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 45207560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).