(E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C36H41N3O5 — CID 175916200

About (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 175916200) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 175916200
• Molecular Formula: C36H41N3O5
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.30
• IUPAC Name: (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2ccc(C(=O)N3CCN(Cc4ccccc4)C34CCN(C3CC3)CC4)cc2)cc(OC)c1OC
• InChI: InChI=1S/C36H41N3O5/c1-42-32-23-29(24-33(43-2)34(32)44-3)31(40)16-11-26-9-12-28(13-10-26)35(41)39-22-21-38(25-27-7-5-4-6-8-27)36(39)17-19-37(20-18-36)30-14-15-30/h4-13,16,23-24,30H,14-15,17-22,25H2,1-3H3/b16-11+
• InChIKey: YVUSJBDBWZTIET-LFIBNONCSA-N
• XLogP: 5.52
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 175916200) is (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(C(=O)N3CCN(Cc4ccccc4)C34CCN(C3CC3)CC4)cc2)cc(OC)c1OC.

What is the InChIKey of (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is YVUSJBDBWZTIET-LFIBNONCSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-42-32-23-29(24-33(43-2)34(32)44-3)31(40)16-11-26-9-12-28(13-10-26)35(41)39-22-21-38(25-27-7-5-4-6-8-27)36(39)17-19-37(20-18-36)30-14-15-30/h4-13,16,23-24,30H,14-15,17-22,25H2,1-3H3/b16-11+.

What are the key properties of (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

(E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 595.74 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 175916200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).