acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine

C30H46N6O2 — CID 163374775

About acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine

acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine (PubChem CID 163374775) has the molecular formula C30H46N6O2 and a molecular weight of 522.74 g/mol. Its IUPAC name is acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine
• PubChem CID: 163374775
• Molecular Formula: C30H46N6O2
• Molecular Weight: 522.74 g/mol
• Exact Mass: 522.37
• IUPAC Name: acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine
• SMILES: CC.CC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)CCC1(CC(C)c3ccccc31)O2
• InChI: InChI=1S/C21H26N4O2.C5H11N.C2H3N.C2H6/c1-14-13-21(17-6-4-3-5-15(14)17)8-7-16-18(25-11-9-22-10-12-25)23-20(26-2)24-19(16)27-21;1-6-4-2-3-5-6;1-2-3;1-2/h3-6,14,22H,7-13H2,1-2H3;2-5H2,1H3;1H3;1-2H3
• InChIKey: RMUCDVNSOCIFKF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 86.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.74
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine?

The IUPAC name of acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine (CID 163374775) is acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine.

What is the SMILES notation for acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine?

The canonical SMILES for acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine is CC.CC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)CCC1(CC(C)c3ccccc31)O2.

What is the InChIKey of acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine?

The InChIKey is RMUCDVNSOCIFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.C5H11N.C2H3N.C2H6/c1-14-13-21(17-6-4-3-5-15(14)17)8-7-16-18(25-11-9-22-10-12-25)23-20(26-2)24-19(16)27-21;1-6-4-2-3-5-6;1-2-3;1-2/h3-6,14,22H,7-13H2,1-2H3;2-5H2,1H3;1H3;1-2H3.

What are the key properties of acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine?

acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine has a molecular weight of 522.74 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;ethane;2'-methoxy-1-methyl-4'-piperazin-1-ylspiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine];1-methylpyrrolidine is sourced from PubChem (CID 163374775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).