6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

C34H41N3O8 — CID 23644727

IUPAC6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C34H41N3O8/c1-40-16-5-15-36-30-19-29(13-14-32(30)45-24-34(36)39)44-23-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,35H,5-6,15-18,20-24H2,1-2H3/t27-/m1/s1
InChIKeyWKNXTOXSVTVKNH-HHHXNRCGSA-N
MW619.72 g/mol
LogP3.83
Rot. Bonds16

About 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 23644727) has the molecular formula C34H41N3O8 and a molecular weight of 619.72 g/mol. Its IUPAC name is 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID23644727
Molecular FormulaC34H41N3O8
Molecular Weight619.72 g/mol
Exact Mass619.29
IUPAC Name6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C34H41N3O8/c1-40-16-5-15-36-30-19-29(13-14-32(30)45-24-34(36)39)44-23-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,35H,5-6,15-18,20-24H2,1-2H3/t27-/m1/s1
InChIKeyWKNXTOXSVTVKNH-HHHXNRCGSA-N
XLogP3.83
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.72
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 23644727) is 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)COc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.
What is the InChIKey of 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is WKNXTOXSVTVKNH-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H41N3O8/c1-40-16-5-15-36-30-19-29(13-14-32(30)45-24-34(36)39)44-23-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,35H,5-6,15-18,20-24H2,1-2H3/t27-/m1/s1.
What are the key properties of 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 619.72 g/mol, XLogP of 3.83, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 23644727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).