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

C31H46N4O3 — CID 42665622

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

1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one (PubChem CID 42665622) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one
• PubChem CID: 42665622
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: 1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one
• SMILES: CCCCCCCCCCCC(=O)N1CCc2nc(Cc3ccccc3OC)nc(N3CCOCC3)c2C1
• InChI: InChI=1S/C31H46N4O3/c1-3-4-5-6-7-8-9-10-11-16-30(36)35-18-17-27-26(24-35)31(34-19-21-38-22-20-34)33-29(32-27)23-25-14-12-13-15-28(25)37-2/h12-15H,3-11,16-24H2,1-2H3
• InChIKey: BWDPJWMMWNTCTB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	5.72
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-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one?

The IUPAC name of 1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one (CID 42665622) is 1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one.

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

The canonical SMILES for 1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCc2nc(Cc3ccccc3OC)nc(N3CCOCC3)c2C1.

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

The InChIKey is BWDPJWMMWNTCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-3-4-5-6-7-8-9-10-11-16-30(36)35-18-17-27-26(24-35)31(34-19-21-38-22-20-34)33-29(32-27)23-25-14-12-13-15-28(25)37-2/h12-15H,3-11,16-24H2,1-2H3.

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

1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one has a molecular weight of 522.73 g/mol, XLogP of 5.72, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one is sourced from PubChem (CID 42665622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).