2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid

C35H39N3O6 — CID 70325425

About 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid

2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid (PubChem CID 70325425) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid
• PubChem CID: 70325425
• Molecular Formula: C35H39N3O6
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.28
• IUPAC Name: 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid
• SMILES: COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(-c4ccc(CC(=O)O)cc4)c3)C3CC3)cc21
• InChI: InChI=1S/C35H39N3O6/c1-43-17-3-16-37-31-20-28(12-13-32(31)44-22-33(37)39)38(27-10-11-27)35(42)30-21-36-15-14-29(30)26-5-2-4-25(19-26)24-8-6-23(7-9-24)18-34(40)41/h2,4-9,12-13,19-20,27,29-30,36H,3,10-11,14-18,21-22H2,1H3,(H,40,41)/t29-,30+/m1/s1
• InChIKey: YFPJOFSVFRMQQV-IHLOFXLRSA-N
• XLogP: 4.63
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid (CID 70325425) is 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(-c4ccc(CC(=O)O)cc4)c3)C3CC3)cc21.

What is the InChIKey of 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid?

The InChIKey is YFPJOFSVFRMQQV-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H39N3O6/c1-43-17-3-16-37-31-20-28(12-13-32(31)44-22-33(37)39)38(27-10-11-27)35(42)30-21-36-15-14-29(30)26-5-2-4-25(19-26)24-8-6-23(7-9-24)18-34(40)41/h2,4-9,12-13,19-20,27,29-30,36H,3,10-11,14-18,21-22H2,1H3,(H,40,41)/t29-,30+/m1/s1.

What are the key properties of 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid?

2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid has a molecular weight of 597.71 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 70325425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).