2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde

C27H31N5O4 — CID 175959334

About 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde

2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde (PubChem CID 175959334) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde
• PubChem CID: 175959334
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde
• SMILES: COc1ccc(CN2C(=O)CCN(c3nn(C)c4cc(N5CCC(CC=O)CC5)ccc34)C2=O)cc1
• InChI: InChI=1S/C27H31N5O4/c1-29-24-17-21(30-13-9-19(10-14-30)12-16-33)5-8-23(24)26(28-29)31-15-11-25(34)32(27(31)35)18-20-3-6-22(36-2)7-4-20/h3-8,16-17,19H,9-15,18H2,1-2H3
• InChIKey: HKAVCMZLNFDJKK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 87.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde?

The IUPAC name of 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde (CID 175959334) is 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde.

What is the SMILES notation for 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde?

The canonical SMILES for 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde is COc1ccc(CN2C(=O)CCN(c3nn(C)c4cc(N5CCC(CC=O)CC5)ccc34)C2=O)cc1.

What is the InChIKey of 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde?

The InChIKey is HKAVCMZLNFDJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-29-24-17-21(30-13-9-19(10-14-30)12-16-33)5-8-23(24)26(28-29)31-15-11-25(34)32(27(31)35)18-20-3-6-22(36-2)7-4-20/h3-8,16-17,19H,9-15,18H2,1-2H3.

What are the key properties of 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde?

2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde has a molecular weight of 489.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 175959334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).