1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

C24H24N8O3 — CID 123376274

About 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 123376274) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• PubChem CID: 123376274
• Molecular Formula: C24H24N8O3
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.20
• IUPAC Name: 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• SMILES: [C-]#[N+]c1ncc(-c2ccc3ncc4c(c3n2)N(C2CCN(C(=O)[C@@H](C)O)CC2)C(=O)N(C)C4)cn1
• InChI: InChI=1S/C24H24N8O3/c1-14(33)22(34)31-8-6-17(7-9-31)32-21-16(13-30(3)24(32)35)12-26-19-5-4-18(29-20(19)21)15-10-27-23(25-2)28-11-15/h4-5,10-12,14,17,33H,6-9,13H2,1,3H3/t14-/m1/s1
• InChIKey: MMEOWEASTZEYGX-CQSZACIVSA-N
• XLogP: 2.38
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

The IUPAC name of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 123376274) is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

What is the SMILES notation for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

The canonical SMILES for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is [C-]#[N+]c1ncc(-c2ccc3ncc4c(c3n2)N(C2CCN(C(=O)[C@@H](C)O)CC2)C(=O)N(C)C4)cn1.

What is the InChIKey of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

The InChIKey is MMEOWEASTZEYGX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24N8O3/c1-14(33)22(34)31-8-6-17(7-9-31)32-21-16(13-30(3)24(32)35)12-26-19-5-4-18(29-20(19)21)15-10-27-23(25-2)28-11-15/h4-5,10-12,14,17,33H,6-9,13H2,1,3H3/t14-/m1/s1.

What are the key properties of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?

1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 472.51 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-isocyanopyrimidin-5-yl)-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 123376274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).