1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C34H31ClN4O2 — CID 59835765

About 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 59835765) has the molecular formula C34H31ClN4O2 and a molecular weight of 563.10 g/mol. Its IUPAC name is 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
• PubChem CID: 59835765
• Molecular Formula: C34H31ClN4O2
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.21
• IUPAC Name: 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
• SMILES: Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC2(CC1)NC(=O)c1ccccc1N2
• InChI: InChI=1S/C34H31ClN4O2/c1-24-22-25(6-13-29-14-10-27(23-36-29)26-8-11-28(35)12-9-26)7-15-32(24)41-21-20-39-18-16-34(17-19-39)37-31-5-3-2-4-30(31)33(40)38-34/h2-5,7-12,14-15,22-23,37H,16-21H2,1H3,(H,38,40)
• InChIKey: UDUWVTCLLGOEAP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 59835765) is 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC2(CC1)NC(=O)c1ccccc1N2.

What is the InChIKey of 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?

The InChIKey is UDUWVTCLLGOEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O2/c1-24-22-25(6-13-29-14-10-27(23-36-29)26-8-11-28(35)12-9-26)7-15-32(24)41-21-20-39-18-16-34(17-19-39)37-31-5-3-2-4-30(31)33(40)38-34/h2-5,7-12,14-15,22-23,37H,16-21H2,1H3,(H,38,40).

What are the key properties of 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?

1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 563.10 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 59835765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).