8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol

C29H36N6O4 — CID 169232638

About 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol

8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol (PubChem CID 169232638) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol.

Molecular Properties

• Compound Name: 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol
• PubChem CID: 169232638
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol
• SMILES: C=CC(=O)N1CCN(c2cc3cnc(NC4COC4)nc3n(C3CCCCC3)c2=O)c2cccc(C)c21.CO
• InChI: InChI=1S/C28H32N6O3.CH4O/c1-3-24(35)33-13-12-32(22-11-7-8-18(2)25(22)33)23-14-19-15-29-28(30-20-16-37-17-20)31-26(19)34(27(23)36)21-9-5-4-6-10-21;1-2/h3,7-8,11,14-15,20-21H,1,4-6,9-10,12-13,16-17H2,2H3,(H,29,30,31);2H,1H3
• InChIKey: ORSHRYGXUZRBOH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol?

The IUPAC name of 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol (CID 169232638) is 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol.

What is the SMILES notation for 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol?

The canonical SMILES for 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol is C=CC(=O)N1CCN(c2cc3cnc(NC4COC4)nc3n(C3CCCCC3)c2=O)c2cccc(C)c21.CO.

What is the InChIKey of 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol?

The InChIKey is ORSHRYGXUZRBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3.CH4O/c1-3-24(35)33-13-12-32(22-11-7-8-18(2)25(22)33)23-14-19-15-29-28(30-20-16-37-17-20)31-26(19)34(27(23)36)21-9-5-4-6-10-21;1-2/h3,7-8,11,14-15,20-21H,1,4-6,9-10,12-13,16-17H2,2H3,(H,29,30,31);2H,1H3.

What are the key properties of 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol?

8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol has a molecular weight of 532.65 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol is sourced from PubChem (CID 169232638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).