methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate

C35H39N3O6 — CID 70894579

About methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate

methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate (PubChem CID 70894579) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate
• PubChem CID: 70894579
• Molecular Formula: C35H39N3O6
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.28
• IUPAC Name: methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate
• SMILES: COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(-c4ccc(C(=O)OC)cc4)c3)C3CC3)cc21
• InChI: InChI=1S/C35H39N3O6/c1-42-18-4-17-37-31-20-28(13-14-32(31)44-22-33(37)39)38(27-11-12-27)34(40)30-21-36-16-15-29(30)26-6-3-5-25(19-26)23-7-9-24(10-8-23)35(41)43-2/h3,5-10,13-14,19-20,27,29-30,36H,4,11-12,15-18,21-22H2,1-2H3/t29-,30+/m1/s1
• InChIKey: IZYWKCHGECQNKM-IHLOFXLRSA-N
• XLogP: 4.79
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate?

The IUPAC name of methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate (CID 70894579) is methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate.

What is the SMILES notation for methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate?

The canonical SMILES for methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(-c4ccc(C(=O)OC)cc4)c3)C3CC3)cc21.

What is the InChIKey of methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate?

The InChIKey is IZYWKCHGECQNKM-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H39N3O6/c1-42-18-4-17-37-31-20-28(13-14-32(31)44-22-33(37)39)38(27-11-12-27)34(40)30-21-36-16-15-29(30)26-6-3-5-25(19-26)23-7-9-24(10-8-23)35(41)43-2/h3,5-10,13-14,19-20,27,29-30,36H,4,11-12,15-18,21-22H2,1-2H3/t29-,30+/m1/s1.

What are the key properties of methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate?

methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate has a molecular weight of 597.71 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]benzoate is sourced from PubChem (CID 70894579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).