2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione

C45H49N5O4 — CID 69131943

IUPAC2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione
SMILESCCC(C(=O)c1ncco1)(C1CCN(Cc2ccc3ccccc3c2)CC1)C(CCC(=O)c1ncco1)C1CCN(Cc2cnc3ccccc3c2)CC1
InChIInChI=1S/C45H49N5O4/c1-2-45(42(52)44-47-20-26-54-44,38-17-23-50(24-18-38)30-32-11-12-34-7-3-4-8-36(34)27-32)39(13-14-41(51)43-46-19-25-53-43)35-15-21-49(22-16-35)31-33-28-37-9-5-6-10-40(37)48-29-33/h3-12,19-20,25-29,35,38-39H,2,13-18,21-24,30-31H2,1H3
InChIKeyWLXBOYYYNNJKDF-UHFFFAOYSA-N
MW723.92 g/mol
LogP9.05
Rot. Bonds14

About 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione

2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione (PubChem CID 69131943) has the molecular formula C45H49N5O4 and a molecular weight of 723.92 g/mol. Its IUPAC name is 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione.

Molecular Properties

Compound Name2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione
PubChem CID69131943
Molecular FormulaC45H49N5O4
Molecular Weight723.92 g/mol
Exact Mass723.38
IUPAC Name2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione
SMILESCCC(C(=O)c1ncco1)(C1CCN(Cc2ccc3ccccc3c2)CC1)C(CCC(=O)c1ncco1)C1CCN(Cc2cnc3ccccc3c2)CC1
InChIInChI=1S/C45H49N5O4/c1-2-45(42(52)44-47-20-26-54-44,38-17-23-50(24-18-38)30-32-11-12-34-7-3-4-8-36(34)27-32)39(13-14-41(51)43-46-19-25-53-43)35-15-21-49(22-16-35)31-33-28-37-9-5-6-10-40(37)48-29-33/h3-12,19-20,25-29,35,38-39H,2,13-18,21-24,30-31H2,1H3
InChIKeyWLXBOYYYNNJKDF-UHFFFAOYSA-N
XLogP9.05
TPSA105.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione?
The IUPAC name of 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione (CID 69131943) is 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione.
What is the SMILES notation for 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione?
The canonical SMILES for 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione is CCC(C(=O)c1ncco1)(C1CCN(Cc2ccc3ccccc3c2)CC1)C(CCC(=O)c1ncco1)C1CCN(Cc2cnc3ccccc3c2)CC1.
What is the InChIKey of 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione?
The InChIKey is WLXBOYYYNNJKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N5O4/c1-2-45(42(52)44-47-20-26-54-44,38-17-23-50(24-18-38)30-32-11-12-34-7-3-4-8-36(34)27-32)39(13-14-41(51)43-46-19-25-53-43)35-15-21-49(22-16-35)31-33-28-37-9-5-6-10-40(37)48-29-33/h3-12,19-20,25-29,35,38-39H,2,13-18,21-24,30-31H2,1H3.
What are the key properties of 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione?
2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione has a molecular weight of 723.92 g/mol, XLogP of 9.05, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,6-bis(1,3-oxazol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]hexane-1,6-dione is sourced from PubChem (CID 69131943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).