ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione

C26H47N3O4 — CID 145076823

IUPACethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione
SMILESCC.O=C(CCCCCNCOCC1CCC(CN2C(=O)C=CC2=O)CC1)N1CCCCC1.[H][H]
InChIInChI=1S/C24H39N3O4.C2H6.H2/c28-22(26-15-5-2-6-16-26)7-3-1-4-14-25-19-31-18-21-10-8-20(9-11-21)17-27-23(29)12-13-24(27)30;1-2;/h12-13,20-21,25H,1-11,14-19H2;1-2H3;1H
InChIKeyTTYHQJUQGANMBS-UHFFFAOYSA-N
MW465.68 g/mol
LogP4.13
Rot. Bonds12

About ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione

ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione (PubChem CID 145076823) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione
PubChem CID145076823
Molecular FormulaC26H47N3O4
Molecular Weight465.68 g/mol
Exact Mass465.36
IUPAC Nameethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione
SMILESCC.O=C(CCCCCNCOCC1CCC(CN2C(=O)C=CC2=O)CC1)N1CCCCC1.[H][H]
InChIInChI=1S/C24H39N3O4.C2H6.H2/c28-22(26-15-5-2-6-16-26)7-3-1-4-14-25-19-31-18-21-10-8-20(9-11-21)17-27-23(29)12-13-24(27)30;1-2;/h12-13,20-21,25H,1-11,14-19H2;1-2H3;1H
InChIKeyTTYHQJUQGANMBS-UHFFFAOYSA-N
XLogP4.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione?
The IUPAC name of ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione (CID 145076823) is ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione is CC.O=C(CCCCCNCOCC1CCC(CN2C(=O)C=CC2=O)CC1)N1CCCCC1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione?
The InChIKey is TTYHQJUQGANMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4.C2H6.H2/c28-22(26-15-5-2-6-16-26)7-3-1-4-14-25-19-31-18-21-10-8-20(9-11-21)17-27-23(29)12-13-24(27)30;1-2;/h12-13,20-21,25H,1-11,14-19H2;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione?
ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione has a molecular weight of 465.68 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 145076823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).