N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C30H44N2O4 — CID 45175104

About N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 45175104) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
• PubChem CID: 45175104
• Molecular Formula: C30H44N2O4
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.33
• IUPAC Name: N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
• SMILES: COc1ccc(CC2(CCC(=O)NC(C)(C)CC34CC5CC(CC(C5)C3)C4)CCC(=O)N2)cc1OC
• InChI: InChI=1S/C30H44N2O4/c1-28(2,19-29-15-21-11-22(16-29)13-23(12-21)17-29)31-26(33)7-9-30(10-8-27(34)32-30)18-20-5-6-24(35-3)25(14-20)36-4/h5-6,14,21-23H,7-13,15-19H2,1-4H3,(H,31,33)(H,32,34)
• InChIKey: ASUAUJYUAYMHGW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The IUPAC name of N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 45175104) is N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

What is the SMILES notation for N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The canonical SMILES for N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is COc1ccc(CC2(CCC(=O)NC(C)(C)CC34CC5CC(CC(C5)C3)C4)CCC(=O)N2)cc1OC.

What is the InChIKey of N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The InChIKey is ASUAUJYUAYMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-28(2,19-29-15-21-11-22(16-29)13-23(12-21)17-29)31-26(33)7-9-30(10-8-27(34)32-30)18-20-5-6-24(35-3)25(14-20)36-4/h5-6,14,21-23H,7-13,15-19H2,1-4H3,(H,31,33)(H,32,34).

What are the key properties of N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 496.69 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 45175104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).