acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

C32H44N6O3 — CID 163374786

About acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (PubChem CID 163374786) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 163374786
• Molecular Formula: C32H44N6O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.35
• IUPAC Name: acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=CC(=O)N1CCN(c2nc(OCC)nc3c2CCC2(CCCc4ccccc42)O3)CC1.CC#N.CN1CCCC1
• InChI: InChI=1S/C25H30N4O3.C5H11N.C2H3N/c1-3-21(30)28-14-16-29(17-15-28)22-19-11-13-25(32-23(19)27-24(26-22)31-4-2)12-7-9-18-8-5-6-10-20(18)25;1-6-4-2-3-5-6;1-2-3/h3,5-6,8,10H,1,4,7,9,11-17H2,2H3;2-5H2,1H3;1H3
• InChIKey: ZQVBNMLJZUWOMM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The IUPAC name of acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (CID 163374786) is acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

What is the SMILES notation for acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The canonical SMILES for acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is C=CC(=O)N1CCN(c2nc(OCC)nc3c2CCC2(CCCc4ccccc42)O3)CC1.CC#N.CN1CCCC1.

What is the InChIKey of acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The InChIKey is ZQVBNMLJZUWOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.C5H11N.C2H3N/c1-3-21(30)28-14-16-29(17-15-28)22-19-11-13-25(32-23(19)27-24(26-22)31-4-2)12-7-9-18-8-5-6-10-20(18)25;1-6-4-2-3-5-6;1-2-3/h3,5-6,8,10H,1,4,7,9,11-17H2,2H3;2-5H2,1H3;1H3.

What are the key properties of acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 560.74 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 163374786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).