ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate

C23H35N5O3 — CID 53170411

IUPACethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)C1
InChIInChI=1S/C23H35N5O3/c1-2-31-23(30)19-7-6-12-28(16-19)22(29)18-8-13-27(14-9-18)21-15-20(24-17-25-21)26-10-4-3-5-11-26/h15,17-19H,2-14,16H2,1H3
InChIKeyJXGZGFGJBYPZHM-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.48
Rot. Bonds5

About ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 53170411) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID53170411
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Nameethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)C1
InChIInChI=1S/C23H35N5O3/c1-2-31-23(30)19-7-6-12-28(16-19)22(29)18-8-13-27(14-9-18)21-15-20(24-17-25-21)26-10-4-3-5-11-26/h15,17-19H,2-14,16H2,1H3
InChIKeyJXGZGFGJBYPZHM-UHFFFAOYSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate (CID 53170411) is ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)C1.
What is the InChIKey of ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is JXGZGFGJBYPZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-2-31-23(30)19-7-6-12-28(16-19)22(29)18-8-13-27(14-9-18)21-15-20(24-17-25-21)26-10-4-3-5-11-26/h15,17-19H,2-14,16H2,1H3.
What are the key properties of ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 53170411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).