(2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

C23H31N3O4 — CID 71460283

IUPAC(2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESCN1CCN(C(=O)C[C@@H]2C/C=C/CCC(=O)O[C@H](c3ccccc3)CNC2=O)CC1
InChIInChI=1S/C23H31N3O4/c1-25-12-14-26(15-13-25)21(27)16-19-10-6-3-7-11-22(28)30-20(17-24-23(19)29)18-8-4-2-5-9-18/h2-6,8-9,19-20H,7,10-17H2,1H3,(H,24,29)/b6-3+/t19-,20-/m0/s1
InChIKeyHSBQIJGEOSTLSE-HELANRRESA-N
MW413.52 g/mol
LogP1.91
Rot. Bonds3

About (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

(2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 71460283) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

Compound Name(2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
PubChem CID71460283
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESCN1CCN(C(=O)C[C@@H]2C/C=C/CCC(=O)O[C@H](c3ccccc3)CNC2=O)CC1
InChIInChI=1S/C23H31N3O4/c1-25-12-14-26(15-13-25)21(27)16-19-10-6-3-7-11-22(28)30-20(17-24-23(19)29)18-8-4-2-5-9-18/h2-6,8-9,19-20H,7,10-17H2,1H3,(H,24,29)/b6-3+/t19-,20-/m0/s1
InChIKeyHSBQIJGEOSTLSE-HELANRRESA-N
XLogP1.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The IUPAC name of (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 71460283) is (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.
What is the SMILES notation for (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The canonical SMILES for (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is CN1CCN(C(=O)C[C@@H]2C/C=C/CCC(=O)O[C@H](c3ccccc3)CNC2=O)CC1.
What is the InChIKey of (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The InChIKey is HSBQIJGEOSTLSE-HELANRRESA-N. The full InChI is InChI=1S/C23H31N3O4/c1-25-12-14-26(15-13-25)21(27)16-19-10-6-3-7-11-22(28)30-20(17-24-23(19)29)18-8-4-2-5-9-18/h2-6,8-9,19-20H,7,10-17H2,1H3,(H,24,29)/b6-3+/t19-,20-/m0/s1.
What are the key properties of (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
(2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 413.52 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,8E)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 71460283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).