1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C24H25N7O3 — CID 129088451

IUPAC1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESC=C(COC)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(C)nc5)nc4c32)CC1
InChIInChI=1S/C24H25N7O3/c1-14(13-34-3)30-8-6-17(7-9-30)31-22-18(23(32)29-24(31)33)12-27-20-5-4-19(28-21(20)22)16-10-25-15(2)26-11-16/h4-5,10-12,17H,1,6-9,13H2,2-3H3,(H,29,32,33)
InChIKeyGUFZRNCPUPPZIF-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.20
Rot. Bonds5

About 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 129088451) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID129088451
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESC=C(COC)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(C)nc5)nc4c32)CC1
InChIInChI=1S/C24H25N7O3/c1-14(13-34-3)30-8-6-17(7-9-30)31-22-18(23(32)29-24(31)33)12-27-20-5-4-19(28-21(20)22)16-10-25-15(2)26-11-16/h4-5,10-12,17H,1,6-9,13H2,2-3H3,(H,29,32,33)
InChIKeyGUFZRNCPUPPZIF-UHFFFAOYSA-N
XLogP2.20
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 129088451) is 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is C=C(COC)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(C)nc5)nc4c32)CC1.
What is the InChIKey of 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is GUFZRNCPUPPZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-14(13-34-3)30-8-6-17(7-9-30)31-22-18(23(32)29-24(31)33)12-27-20-5-4-19(28-21(20)22)16-10-25-15(2)26-11-16/h4-5,10-12,17H,1,6-9,13H2,2-3H3,(H,29,32,33).
What are the key properties of 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 459.51 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 129088451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).