N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide

C30H37ClN4O6 — CID 70103716

About N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide

N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide (PubChem CID 70103716) has the molecular formula C30H37ClN4O6 and a molecular weight of 585.10 g/mol. Its IUPAC name is N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide
• PubChem CID: 70103716
• Molecular Formula: C30H37ClN4O6
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.24
• IUPAC Name: N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide
• SMILES: COc1cc(OCCCNC(=O)C2CCNCC2)c(Cl)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
• InChI: InChI=1S/C30H37ClN4O6/c1-39-26-18-27(40-16-4-11-33-28(36)20-7-12-32-13-8-20)24(31)17-23(26)29(37)34-14-9-22(10-15-34)35-25-6-3-2-5-21(25)19-41-30(35)38/h2-3,5-6,17-18,20,22,32H,4,7-16,19H2,1H3,(H,33,36)
• InChIKey: DTQOGKPLCMHQIZ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.10
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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 N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide?

The IUPAC name of N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide (CID 70103716) is N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide is COc1cc(OCCCNC(=O)C2CCNCC2)c(Cl)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.

What is the InChIKey of N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide?

The InChIKey is DTQOGKPLCMHQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O6/c1-39-26-18-27(40-16-4-11-33-28(36)20-7-12-32-13-8-20)24(31)17-23(26)29(37)34-14-9-22(10-15-34)35-25-6-3-2-5-21(25)19-41-30(35)38/h2-3,5-6,17-18,20,22,32H,4,7-16,19H2,1H3,(H,33,36).

What are the key properties of N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide?

N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide has a molecular weight of 585.10 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 70103716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).