3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H41N7O3 — CID 145405050

About 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 145405050) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 145405050
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.COC1CCN(C)C1
• InChI: InChI=1S/C27H28N6O2.C6H13NO/c1-3-25(34)33-16-15-32(17-20(33)11-13-28)26-22-12-14-31(18-23(22)29-27(30-26)35-2)24-10-6-8-19-7-4-5-9-21(19)24;1-7-4-3-6(5-7)8-2/h3-10,20H,1,11-12,14-18H2,2H3;6H,3-5H2,1-2H3
• InChIKey: ZIQBLGLUOKRMSV-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 145405050) is 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.COC1CCN(C)C1.

What is the InChIKey of 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is ZIQBLGLUOKRMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2.C6H13NO/c1-3-25(34)33-16-15-32(17-20(33)11-13-28)26-22-12-14-31(18-23(22)29-27(30-26)35-2)24-10-6-8-19-7-4-5-9-21(19)24;1-7-4-3-6(5-7)8-2/h3-10,20H,1,11-12,14-18H2,2H3;6H,3-5H2,1-2H3.

What are the key properties of 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 583.74 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 145405050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).