methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

C25H37N3O3 — CID 4657219

IUPACmethyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCCN(C3CCN(Cc4ccccc4)CC3)C2)CC1
InChIInChI=1S/C25H37N3O3/c1-31-25(30)21-9-16-27(17-10-21)24(29)22-8-5-13-28(19-22)23-11-14-26(15-12-23)18-20-6-3-2-4-7-20/h2-4,6-7,21-23H,5,8-19H2,1H3
InChIKeyJSLNPOMIOBKJMK-UHFFFAOYSA-N
MW427.59 g/mol
LogP2.77
Rot. Bonds5

About methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 4657219) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID4657219
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Namemethyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCCN(C3CCN(Cc4ccccc4)CC3)C2)CC1
InChIInChI=1S/C25H37N3O3/c1-31-25(30)21-9-16-27(17-10-21)24(29)22-8-5-13-28(19-22)23-11-14-26(15-12-23)18-20-6-3-2-4-7-20/h2-4,6-7,21-23H,5,8-19H2,1H3
InChIKeyJSLNPOMIOBKJMK-UHFFFAOYSA-N
XLogP2.77
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (CID 4657219) is methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C2CCCN(C3CCN(Cc4ccccc4)CC3)C2)CC1.
What is the InChIKey of methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is JSLNPOMIOBKJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-31-25(30)21-9-16-27(17-10-21)24(29)22-8-5-13-28(19-22)23-11-14-26(15-12-23)18-20-6-3-2-4-7-20/h2-4,6-7,21-23H,5,8-19H2,1H3.
What are the key properties of methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 4657219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).