1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one

C28H40N4O3 — CID 42784902

About 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one

1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one (PubChem CID 42784902) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one
• PubChem CID: 42784902
• Molecular Formula: C28H40N4O3
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.31
• IUPAC Name: 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one
• SMILES: CCCCCCCCC(=O)N1CCc2nc(Cc3cccc(OC)c3)nc(N3CCOCC3)c2C1
• InChI: InChI=1S/C28H40N4O3/c1-3-4-5-6-7-8-12-27(33)32-14-13-25-24(21-32)28(31-15-17-35-18-16-31)30-26(29-25)20-22-10-9-11-23(19-22)34-2/h9-11,19H,3-8,12-18,20-21H2,1-2H3
• InChIKey: TWRSNVPKHJBIGP-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one?

The IUPAC name of 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one (CID 42784902) is 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one.

What is the SMILES notation for 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one?

The canonical SMILES for 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one is CCCCCCCCC(=O)N1CCc2nc(Cc3cccc(OC)c3)nc(N3CCOCC3)c2C1.

What is the InChIKey of 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one?

The InChIKey is TWRSNVPKHJBIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-3-4-5-6-7-8-12-27(33)32-14-13-25-24(21-32)28(31-15-17-35-18-16-31)30-26(29-25)20-22-10-9-11-23(19-22)34-2/h9-11,19H,3-8,12-18,20-21H2,1-2H3.

What are the key properties of 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one?

1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one has a molecular weight of 480.65 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one is sourced from PubChem (CID 42784902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).