1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione

C44H66N4O4 — CID 10865439

IUPAC1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione
SMILESCOc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIInChI=1S/C44H66N4O4/c1-51-41-13-9-7-11-39(41)33-45-25-17-35(18-26-45)37-21-29-47(30-22-37)43(49)15-5-3-4-6-16-44(50)48-31-23-38(24-32-48)36-19-27-46(28-20-36)34-40-12-8-10-14-42(40)52-2/h7-14,35-38H,3-6,15-34H2,1-2H3
InChIKeyUWKMFEOQWPCWLU-UHFFFAOYSA-N
MW715.04 g/mol
LogP7.65
Rot. Bonds15

About 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione

1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione (PubChem CID 10865439) has the molecular formula C44H66N4O4 and a molecular weight of 715.04 g/mol. Its IUPAC name is 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione.

Molecular Properties

Compound Name1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione
PubChem CID10865439
Molecular FormulaC44H66N4O4
Molecular Weight715.04 g/mol
Exact Mass714.51
IUPAC Name1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione
SMILESCOc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIInChI=1S/C44H66N4O4/c1-51-41-13-9-7-11-39(41)33-45-25-17-35(18-26-45)37-21-29-47(30-22-37)43(49)15-5-3-4-6-16-44(50)48-31-23-38(24-32-48)36-19-27-46(28-20-36)34-40-12-8-10-14-42(40)52-2/h7-14,35-38H,3-6,15-34H2,1-2H3
InChIKeyUWKMFEOQWPCWLU-UHFFFAOYSA-N
XLogP7.65
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.04
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione?
The IUPAC name of 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione (CID 10865439) is 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione.
What is the SMILES notation for 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione?
The canonical SMILES for 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione is COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1.
What is the InChIKey of 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione?
The InChIKey is UWKMFEOQWPCWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N4O4/c1-51-41-13-9-7-11-39(41)33-45-25-17-35(18-26-45)37-21-29-47(30-22-37)43(49)15-5-3-4-6-16-44(50)48-31-23-38(24-32-48)36-19-27-46(28-20-36)34-40-12-8-10-14-42(40)52-2/h7-14,35-38H,3-6,15-34H2,1-2H3.
What are the key properties of 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione?
1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione has a molecular weight of 715.04 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octane-1,8-dione is sourced from PubChem (CID 10865439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).