methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate

C34H37N3O5 — CID 123823934

About methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate

methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 123823934) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate
• PubChem CID: 123823934
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate
• SMILES: CCC(C)C(C(=O)Nc1cccc2c1CC(C(=O)OC)C2C)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
• InChI: InChI=1S/C34H37N3O5/c1-5-21(2)31(32(39)35-29-13-9-12-26-22(3)27(18-28(26)29)34(40)41-4)24-16-14-23(15-17-24)19-37-30(38)20-42-33(36-37)25-10-7-6-8-11-25/h6-17,21-22,27,31H,5,18-20H2,1-4H3,(H,35,39)
• InChIKey: HIGVTUKLMGXVHJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?

The IUPAC name of methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate (CID 123823934) is methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate.

What is the SMILES notation for methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?

The canonical SMILES for methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate is CCC(C)C(C(=O)Nc1cccc2c1CC(C(=O)OC)C2C)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1.

What is the InChIKey of methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?

The InChIKey is HIGVTUKLMGXVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-5-21(2)31(32(39)35-29-13-9-12-26-22(3)27(18-28(26)29)34(40)41-4)24-16-14-23(15-17-24)19-37-30(38)20-42-33(36-37)25-10-7-6-8-11-25/h6-17,21-22,27,31H,5,18-20H2,1-4H3,(H,35,39).

What are the key properties of methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?

methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 567.69 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 123823934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).