2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile

C33H44N7O4+ — CID 163939029

About 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile

2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile (PubChem CID 163939029) has the molecular formula C33H44N7O4+ and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile
• PubChem CID: 163939029
• Molecular Formula: C33H44N7O4+
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.34
• IUPAC Name: 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile
• SMILES: CN1CC(OCCOCCO)CC1COc1nc2c(c(N3CC[NH2+]C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C33H43N7O4/c1-38-21-27(43-18-17-42-16-15-41)19-26(38)23-44-33-36-30-22-39(31-8-4-6-24-5-2-3-7-28(24)31)13-10-29(30)32(37-33)40-14-12-35-25(20-40)9-11-34/h2-8,25-27,35,41H,9-10,12-23H2,1H3/p+1
• InChIKey: RPJASMPHZVITMJ-UHFFFAOYSA-O
• XLogP: 1.34
• TPSA: 123.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile (CID 163939029) is 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile is CN1CC(OCCOCCO)CC1COc1nc2c(c(N3CC[NH2+]C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.

What is the InChIKey of 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile?

The InChIKey is RPJASMPHZVITMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H43N7O4/c1-38-21-27(43-18-17-42-16-15-41)19-26(38)23-44-33-36-30-22-39(31-8-4-6-24-5-2-3-7-28(24)31)13-10-29(30)32(37-33)40-14-12-35-25(20-40)9-11-34/h2-8,25-27,35,41H,9-10,12-23H2,1H3/p+1.

What are the key properties of 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile?

2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile has a molecular weight of 602.76 g/mol, XLogP of 1.34, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[2-(2-hydroxyethoxy)ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-ium-2-yl]acetonitrile is sourced from PubChem (CID 163939029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).