2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C26H29N5O3 — CID 166651569

About 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166651569) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166651569
• Molecular Formula: C26H29N5O3
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.23
• IUPAC Name: 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c2CCC2(CCOc4ccccc42)C3)CC1CC#N
• InChI: InChI=1S/C26H29N5O3/c1-3-23(32)31-14-13-30(17-18(31)9-12-27)24-19-8-10-26(16-21(19)28-25(29-24)33-2)11-15-34-22-7-5-4-6-20(22)26/h3-7,18H,1,8-11,13-17H2,2H3
• InChIKey: RIZMBQPEZDIXPM-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 91.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	2.81
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 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166651569) is 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC)nc3c2CCC2(CCOc4ccccc42)C3)CC1CC#N.

What is the InChIKey of 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is RIZMBQPEZDIXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-3-23(32)31-14-13-30(17-18(31)9-12-27)24-19-8-10-26(16-21(19)28-25(29-24)33-2)11-15-34-22-7-5-4-6-20(22)26/h3-7,18H,1,8-11,13-17H2,2H3.

What are the key properties of 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 459.55 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2'-methoxyspiro[2,3-dihydrochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166651569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).