N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide

C29H42ClN5O4 — CID 166569443

About N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide

N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide (PubChem CID 166569443) has the molecular formula C29H42ClN5O4 and a molecular weight of 560.14 g/mol. Its IUPAC name is N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide
• PubChem CID: 166569443
• Molecular Formula: C29H42ClN5O4
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.29
• IUPAC Name: N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide
• SMILES: CC(=O)N(C)C1(C(=O)N2CCC3(CC2)C[C@H](CCN2CCN(c4cccc(Cl)c4)CC2)NC3=O)CCOCC1
• InChI: InChI=1S/C29H42ClN5O4/c1-22(36)32(2)29(9-18-39-19-10-29)27(38)35-12-7-28(8-13-35)21-24(31-26(28)37)6-11-33-14-16-34(17-15-33)25-5-3-4-23(30)20-25/h3-5,20,24H,6-19,21H2,1-2H3,(H,31,37)/t24-/m0/s1
• InChIKey: RALODPOMQXFPSK-DEOSSOPVSA-N
• XLogP: 2.38
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide?

The IUPAC name of N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide (CID 166569443) is N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide.

What is the SMILES notation for N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide?

The canonical SMILES for N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide is CC(=O)N(C)C1(C(=O)N2CCC3(CC2)C[C@H](CCN2CCN(c4cccc(Cl)c4)CC2)NC3=O)CCOCC1.

What is the InChIKey of N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide?

The InChIKey is RALODPOMQXFPSK-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H42ClN5O4/c1-22(36)32(2)29(9-18-39-19-10-29)27(38)35-12-7-28(8-13-35)21-24(31-26(28)37)6-11-33-14-16-34(17-15-33)25-5-3-4-23(30)20-25/h3-5,20,24H,6-19,21H2,1-2H3,(H,31,37)/t24-/m0/s1.

What are the key properties of N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide?

N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide has a molecular weight of 560.14 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide is sourced from PubChem (CID 166569443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).