3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione

C21H25NO5 — CID 19379059

IUPAC3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCOc1ccc(C2CCN(c3c(O)c(=O)c3=O)CC2)cc1OC1CCCC1
InChIInChI=1S/C21H25NO5/c1-26-16-7-6-14(12-17(16)27-15-4-2-3-5-15)13-8-10-22(11-9-13)18-19(23)21(25)20(18)24/h6-7,12-13,15,23H,2-5,8-11H2,1H3
InChIKeyYEGQDKZGDHOPKS-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.70
Rot. Bonds5

About 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 19379059) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID19379059
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCOc1ccc(C2CCN(c3c(O)c(=O)c3=O)CC2)cc1OC1CCCC1
InChIInChI=1S/C21H25NO5/c1-26-16-7-6-14(12-17(16)27-15-4-2-3-5-15)13-8-10-22(11-9-13)18-19(23)21(25)20(18)24/h6-7,12-13,15,23H,2-5,8-11H2,1H3
InChIKeyYEGQDKZGDHOPKS-UHFFFAOYSA-N
XLogP2.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 19379059) is 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione is COc1ccc(C2CCN(c3c(O)c(=O)c3=O)CC2)cc1OC1CCCC1.
What is the InChIKey of 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is YEGQDKZGDHOPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-26-16-7-6-14(12-17(16)27-15-4-2-3-5-15)13-8-10-22(11-9-13)18-19(23)21(25)20(18)24/h6-7,12-13,15,23H,2-5,8-11H2,1H3.
What are the key properties of 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 371.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 19379059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).