methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate

C20H21N3O5 — CID 78454993

IUPACmethyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccc(OC)cc2)CCN1C(=O)c1cccnc1
InChIInChI=1S/C20H21N3O5/c1-27-16-7-5-14(6-8-16)18(24)22-10-11-23(17(13-22)20(26)28-2)19(25)15-4-3-9-21-12-15/h3-9,12,17H,10-11,13H2,1-2H3
InChIKeyXQNDJWAVYJGBTG-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.23
Rot. Bonds4

About methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate

methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate (PubChem CID 78454993) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
PubChem CID78454993
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Namemethyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccc(OC)cc2)CCN1C(=O)c1cccnc1
InChIInChI=1S/C20H21N3O5/c1-27-16-7-5-14(6-8-16)18(24)22-10-11-23(17(13-22)20(26)28-2)19(25)15-4-3-9-21-12-15/h3-9,12,17H,10-11,13H2,1-2H3
InChIKeyXQNDJWAVYJGBTG-UHFFFAOYSA-N
XLogP1.23
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-fluorobenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783641
methyl 1-(cyclopentanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783659
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
methyl (2S)-1-(piperidine-4-carbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 163173658
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
[(3R)-3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 124953934
methyl (2S,4R)-4-hydroxy-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 133137955
methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783646
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
[(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 124800344
methyl 1-(4-methoxybenzoyl)piperazine-2-carboxylate
CID 78454906
N-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 113007512

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
The IUPAC name of methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate (CID 78454993) is methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
The canonical SMILES for methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate is COC(=O)C1CN(C(=O)c2ccc(OC)cc2)CCN1C(=O)c1cccnc1.
What is the InChIKey of methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
The InChIKey is XQNDJWAVYJGBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-27-16-7-5-14(6-8-16)18(24)22-10-11-23(17(13-22)20(26)28-2)19(25)15-4-3-9-21-12-15/h3-9,12,17H,10-11,13H2,1-2H3.
What are the key properties of methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate is sourced from PubChem (CID 78454993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).