methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate

C25H30N2O4 — CID 25452913

About methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate

methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate (PubChem CID 25452913) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate
• PubChem CID: 25452913
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)N2CC[C@@]3(CCCN(Cc4cccc(OC)c4)C3)C2)cc1
• InChI: InChI=1S/C25H30N2O4/c1-30-22-6-3-5-19(15-22)16-26-13-4-11-25(17-26)12-14-27(18-25)23(28)20-7-9-21(10-8-20)24(29)31-2/h3,5-10,15H,4,11-14,16-18H2,1-2H3/t25-/m1/s1
• InChIKey: NBUSYOCFCCUMJP-RUZDIDTESA-N
• XLogP: 3.61
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate?

The IUPAC name of methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate (CID 25452913) is methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate.

What is the SMILES notation for methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate?

The canonical SMILES for methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CC[C@@]3(CCCN(Cc4cccc(OC)c4)C3)C2)cc1.

What is the InChIKey of methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate?

The InChIKey is NBUSYOCFCCUMJP-RUZDIDTESA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-22-6-3-5-19(15-22)16-26-13-4-11-25(17-26)12-14-27(18-25)23(28)20-7-9-21(10-8-20)24(29)31-2/h3,5-10,15H,4,11-14,16-18H2,1-2H3/t25-/m1/s1.

What are the key properties of methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate?

methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate has a molecular weight of 422.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate is sourced from PubChem (CID 25452913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).