benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

About benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68502868) has the molecular formula C42H44N4O8 and a molecular weight of 732.83 g/mol. Its IUPAC name is benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name	benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
PubChem CID	68502868
Molecular Formula	C42H44N4O8
Molecular Weight	732.83 g/mol
Exact Mass	732.32
IUPAC Name	benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
SMILES	COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OC4CN(c5nc6ccccc6o5)C4)cc3)cc21
InChI	InChI=1S/C42H44N4O8/c1-49-21-7-19-46-36-22-30(12-17-38(36)51-28-40(46)47)27-50-39-25-44(42(48)52-26-29-8-3-2-4-9-29)20-18-34(39)31-13-15-32(16-14-31)53-33-23-45(24-33)41-43-35-10-5-6-11-37(35)54-41/h2-6,8-17,22,33-34,39H,7,18-21,23-28H2,1H3
InChIKey	XFSQLTUBKWRKDD-UHFFFAOYSA-N
XLogP	6.57
TPSA	116.04 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68502868) is benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OC4CN(c5nc6ccccc6o5)C4)cc3)cc21.

What is the InChIKey of benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is XFSQLTUBKWRKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N4O8/c1-49-21-7-19-46-36-22-30(12-17-38(36)51-28-40(46)47)27-50-39-25-44(42(48)52-26-29-8-3-2-4-9-29)20-18-34(39)31-13-15-32(16-14-31)53-33-23-45(24-33)41-43-35-10-5-6-11-37(35)54-41/h2-6,8-17,22,33-34,39H,7,18-21,23-28H2,1H3.

What are the key properties of benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 732.83 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68502868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).