3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

C20H29N3O3 — CID 118946946

IUPAC3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESCOc1ccnc(N2CCN(CCC3CC4(CCCC4)C(=O)O3)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-25-16-4-8-21-18(14-16)23-12-10-22(11-13-23)9-5-17-15-20(19(24)26-17)6-2-3-7-20/h4,8,14,17H,2-3,5-7,9-13,15H2,1H3
InChIKeyBVMXRYDLKOGMNC-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.48
Rot. Bonds5

About 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (PubChem CID 118946946) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
PubChem CID118946946
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESCOc1ccnc(N2CCN(CCC3CC4(CCCC4)C(=O)O3)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-25-16-4-8-21-18(14-16)23-12-10-22(11-13-23)9-5-17-15-20(19(24)26-17)6-2-3-7-20/h4,8,14,17H,2-3,5-7,9-13,15H2,1H3
InChIKeyBVMXRYDLKOGMNC-UHFFFAOYSA-N
XLogP2.48
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The IUPAC name of 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (CID 118946946) is 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.
What is the SMILES notation for 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The canonical SMILES for 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is COc1ccnc(N2CCN(CCC3CC4(CCCC4)C(=O)O3)CC2)c1.
What is the InChIKey of 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The InChIKey is BVMXRYDLKOGMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-25-16-4-8-21-18(14-16)23-12-10-22(11-13-23)9-5-17-15-20(19(24)26-17)6-2-3-7-20/h4,8,14,17H,2-3,5-7,9-13,15H2,1H3.
What are the key properties of 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 359.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 118946946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).