5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C27H37NO4 — CID 4838112

IUPAC5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCC(O)(Cc5ccccc5)CC4)C3C3OC132
InChIInChI=1S/C27H37NO4/c1-18-7-6-10-25(2)16-21-22(23-27(18,25)32-23)20(24(29)31-21)17-28-13-11-26(30,12-14-28)15-19-8-4-3-5-9-19/h3-5,8-9,18,20-23,30H,6-7,10-17H2,1-2H3
InChIKeySEFBXNOHHRTZSK-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.58
Rot. Bonds4

About 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 4838112) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID4838112
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCC(O)(Cc5ccccc5)CC4)C3C3OC132
InChIInChI=1S/C27H37NO4/c1-18-7-6-10-25(2)16-21-22(23-27(18,25)32-23)20(24(29)31-21)17-28-13-11-26(30,12-14-28)15-19-8-4-3-5-9-19/h3-5,8-9,18,20-23,30H,6-7,10-17H2,1-2H3
InChIKeySEFBXNOHHRTZSK-UHFFFAOYSA-N
XLogP3.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 4838112) is 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC1CCCC2(C)CC3OC(=O)C(CN4CCC(O)(Cc5ccccc5)CC4)C3C3OC132.
What is the InChIKey of 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is SEFBXNOHHRTZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-18-7-6-10-25(2)16-21-22(23-27(18,25)32-23)20(24(29)31-21)17-28-13-11-26(30,12-14-28)15-19-8-4-3-5-9-19/h3-5,8-9,18,20-23,30H,6-7,10-17H2,1-2H3.
What are the key properties of 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 439.60 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 4838112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).