6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

C29H33N3O4 — CID 123923490

About 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 123923490) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
• PubChem CID: 123923490
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
• SMILES: CCC(NC(=O)c1cc(C(=O)N2CCCC2C(O)c2ccccc2)n2c1COCC2)c1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-2-23(20-10-5-3-6-11-20)30-28(34)22-18-25(31-16-17-36-19-26(22)31)29(35)32-15-9-14-24(32)27(33)21-12-7-4-8-13-21/h3-8,10-13,18,23-24,27,33H,2,9,14-17,19H2,1H3,(H,30,34)
• InChIKey: WKTJJHFVGGPVQS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?

The IUPAC name of 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (CID 123923490) is 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.

What is the SMILES notation for 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?

The canonical SMILES for 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is CCC(NC(=O)c1cc(C(=O)N2CCCC2C(O)c2ccccc2)n2c1COCC2)c1ccccc1.

What is the InChIKey of 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?

The InChIKey is WKTJJHFVGGPVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-2-23(20-10-5-3-6-11-20)30-28(34)22-18-25(31-16-17-36-19-26(22)31)29(35)32-15-9-14-24(32)27(33)21-12-7-4-8-13-21/h3-8,10-13,18,23-24,27,33H,2,9,14-17,19H2,1H3,(H,30,34).

What are the key properties of 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?

6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 123923490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).