(E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one

C25H43N5O3 — CID 174010387

About (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one

(E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one (PubChem CID 174010387) has the molecular formula C25H43N5O3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one.

Molecular Properties

• Compound Name: (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one
• PubChem CID: 174010387
• Molecular Formula: C25H43N5O3
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.34
• IUPAC Name: (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C(C)C/C=C/C(=O)N2CCN(C(C)C)C3(COC3)C2)C(CN(C)C)C1
• InChI: InChI=1S/C25H43N5O3/c1-7-23(31)27-11-13-29(22(16-27)15-26(5)6)21(4)9-8-10-24(32)28-12-14-30(20(2)3)25(17-28)18-33-19-25/h7-8,10,20-22H,1,9,11-19H2,2-6H3/b10-8+
• InChIKey: FKJHQAKGIAZIBA-CSKARUKUSA-N
• XLogP: 0.90
• TPSA: 59.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one?

The IUPAC name of (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one (CID 174010387) is (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one.

What is the SMILES notation for (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one?

The canonical SMILES for (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one is C=CC(=O)N1CCN(C(C)C/C=C/C(=O)N2CCN(C(C)C)C3(COC3)C2)C(CN(C)C)C1.

What is the InChIKey of (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one?

The InChIKey is FKJHQAKGIAZIBA-CSKARUKUSA-N. The full InChI is InChI=1S/C25H43N5O3/c1-7-23(31)27-11-13-29(22(16-27)15-26(5)6)21(4)9-8-10-24(32)28-12-14-30(20(2)3)25(17-28)18-33-19-25/h7-8,10,20-22H,1,9,11-19H2,2-6H3/b10-8+.

What are the key properties of (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one?

(E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one has a molecular weight of 461.65 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one is sourced from PubChem (CID 174010387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).