1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea

C35H45N5O4 — CID 70224082

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea (PubChem CID 70224082) has the molecular formula C35H45N5O4 and a molecular weight of 599.78 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea
• PubChem CID: 70224082
• Molecular Formula: C35H45N5O4
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.35
• IUPAC Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@H](C)Cc3ccc(NC(=O)Nc4c(C)noc4C)cc3)C2)c(C)c2ccccc21
• InChI: InChI=1S/C35H45N5O4/c1-23(20-27-13-15-29(16-14-27)36-35(42)37-33-25(3)38-44-26(33)4)21-32(41)39-17-8-10-28(22-39)34-24(2)30-11-6-7-12-31(30)40(34)18-9-19-43-5/h6-7,11-16,23,28H,8-10,17-22H2,1-5H3,(H2,36,37,42)/t23-,28?/m1/s1
• InChIKey: MSLIFSOVNWTIOS-YFIOFSHDSA-N
• XLogP: 7.21
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea?

The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea (CID 70224082) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea.

What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea?

The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea is COCCCn1c(C2CCCN(C(=O)C[C@H](C)Cc3ccc(NC(=O)Nc4c(C)noc4C)cc3)C2)c(C)c2ccccc21.

What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea?

The InChIKey is MSLIFSOVNWTIOS-YFIOFSHDSA-N. The full InChI is InChI=1S/C35H45N5O4/c1-23(20-27-13-15-29(16-14-27)36-35(42)37-33-25(3)38-44-26(33)4)21-32(41)39-17-8-10-28(22-39)34-24(2)30-11-6-7-12-31(30)40(34)18-9-19-43-5/h6-7,11-16,23,28H,8-10,17-22H2,1-5H3,(H2,36,37,42)/t23-,28?/m1/s1.

What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea?

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea has a molecular weight of 599.78 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-[(2R)-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]urea is sourced from PubChem (CID 70224082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).