5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione

C33H41N5O4 — CID 67535494

About 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 67535494) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione
• PubChem CID: 67535494
• Molecular Formula: C33H41N5O4
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.32
• IUPAC Name: 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4c[nH]c(=O)n(C)c4=O)cc3)C2)c(C)c2ccccc21
• InChI: InChI=1S/C33H41N5O4/c1-22-27-9-4-5-10-29(27)38(16-7-17-42-3)31(22)25-8-6-15-37(21-25)30(39)19-26(34)18-23-11-13-24(14-12-23)28-20-35-33(41)36(2)32(28)40/h4-5,9-14,20,25-26H,6-8,15-19,21,34H2,1-3H3,(H,35,41)/t25?,26-/m1/s1
• InChIKey: WAJVWTOTDCBFHJ-FXDYGKIASA-N
• XLogP: 3.71
• TPSA: 115.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 67535494) is 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4c[nH]c(=O)n(C)c4=O)cc3)C2)c(C)c2ccccc21.

What is the InChIKey of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione?

The InChIKey is WAJVWTOTDCBFHJ-FXDYGKIASA-N. The full InChI is InChI=1S/C33H41N5O4/c1-22-27-9-4-5-10-29(27)38(16-7-17-42-3)31(22)25-8-6-15-37(21-25)30(39)19-26(34)18-23-11-13-24(14-12-23)28-20-35-33(41)36(2)32(28)40/h4-5,9-14,20,25-26H,6-8,15-19,21,34H2,1-3H3,(H,35,41)/t25?,26-/m1/s1.

What are the key properties of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione?

5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 571.72 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67535494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).