methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate

C19H22N4O3 — CID 71786577

IUPACmethyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)16-4-2-15(3-5-16)18(24)22-12-14-6-10-23(11-7-14)17-13-20-8-9-21-17/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,22,24)
InChIKeyQDVBKJPRYFBKEF-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.91
Rot. Bonds5

About methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate

methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate (PubChem CID 71786577) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate
PubChem CID71786577
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)16-4-2-15(3-5-16)18(24)22-12-14-6-10-23(11-7-14)17-13-20-8-9-21-17/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,22,24)
InChIKeyQDVBKJPRYFBKEF-UHFFFAOYSA-N
XLogP1.91
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate (CID 71786577) is methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC2CCN(c3cnccn3)CC2)cc1.
What is the InChIKey of methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate?
The InChIKey is QDVBKJPRYFBKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-19(25)16-4-2-15(3-5-16)18(24)22-12-14-6-10-23(11-7-14)17-13-20-8-9-21-17/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,22,24).
What are the key properties of methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate?
methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)methylcarbamoyl]benzoate is sourced from PubChem (CID 71786577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).