[5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone

C20H29ClN4O2 — CID 133335857

IUPAC[5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCN(CC3CCOC3)CC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C20H29ClN4O2/c21-18-12-17(20(26)25-5-2-1-3-6-25)13-22-19(18)24-9-7-23(8-10-24)14-16-4-11-27-15-16/h12-13,16H,1-11,14-15H2
InChIKeyUMULDWUYFWSETI-UHFFFAOYSA-N
MW392.93 g/mol
LogP2.52
Rot. Bonds4

About [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone

[5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 133335857) has the molecular formula C20H29ClN4O2 and a molecular weight of 392.93 g/mol. Its IUPAC name is [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID133335857
Molecular FormulaC20H29ClN4O2
Molecular Weight392.93 g/mol
Exact Mass392.20
IUPAC Name[5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCN(CC3CCOC3)CC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C20H29ClN4O2/c21-18-12-17(20(26)25-5-2-1-3-6-25)13-22-19(18)24-9-7-23(8-10-24)14-16-4-11-27-15-16/h12-13,16H,1-11,14-15H2
InChIKeyUMULDWUYFWSETI-UHFFFAOYSA-N
XLogP2.52
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone (CID 133335857) is [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone is O=C(c1cnc(N2CCN(CC3CCOC3)CC2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is UMULDWUYFWSETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O2/c21-18-12-17(20(26)25-5-2-1-3-6-25)13-22-19(18)24-9-7-23(8-10-24)14-16-4-11-27-15-16/h12-13,16H,1-11,14-15H2.
What are the key properties of [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
[5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 392.93 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 133335857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).