1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H38N6O3 — CID 138638279

About 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 138638279) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 138638279
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCOCC3)nc3c2CCN(c2cccc4ccccc24)C3)CC1
• InChI: InChI=1S/C31H38N6O3/c1-3-29(38)35-13-15-36(16-14-35)30-26-11-12-37(28-10-6-8-24-7-4-5-9-25(24)28)22-27(26)32-31(33-30)40-23(2)21-34-17-19-39-20-18-34/h3-10,23H,1,11-22H2,2H3/t23-/m1/s1
• InChIKey: MUHKINGRRIUTIP-HSZRJFAPSA-N
• XLogP: 3.13
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.13
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 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 138638279) is 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCOCC3)nc3c2CCN(c2cccc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MUHKINGRRIUTIP-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-3-29(38)35-13-15-36(16-14-35)30-26-11-12-37(28-10-6-8-24-7-4-5-9-25(24)28)22-27(26)32-31(33-30)40-23(2)21-34-17-19-39-20-18-34/h3-10,23H,1,11-22H2,2H3/t23-/m1/s1.

What are the key properties of 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 542.68 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138638279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).