1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H39N5O2 — CID 146389808

About 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146389808) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146389808
• Molecular Formula: C26H39N5O2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.31
• IUPAC Name: 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC2(CCCCC2)C3)CC1
• InChI: InChI=1S/C26H39N5O2/c1-3-23(32)30-14-16-31(17-15-30)24-21-9-12-26(10-5-4-6-11-26)18-22(21)27-25(28-24)33-19-20-8-7-13-29(20)2/h3,20H,1,4-19H2,2H3
• InChIKey: ASWAYEBORAPMQT-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	3.22
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 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146389808) is 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC2(CCCCC2)C3)CC1.

What is the InChIKey of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ASWAYEBORAPMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-3-23(32)30-14-16-31(17-15-30)24-21-9-12-26(10-5-4-6-11-26)18-22(21)27-25(28-24)33-19-20-8-7-13-29(20)2/h3,20H,1,4-19H2,2H3.

What are the key properties of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 453.63 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146389808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).