2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide

C26H35N3O5 — CID 143219866

About 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide

2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide (PubChem CID 143219866) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide
• PubChem CID: 143219866
• Molecular Formula: C26H35N3O5
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.26
• IUPAC Name: 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide
• SMILES: CCCC1CCN=CC=C1NC(=O)CN1C[C@H](c2ccc(OC)c(OC3CCOC3)c2)CC1=O
• InChI: InChI=1S/C26H35N3O5/c1-3-4-18-7-10-27-11-8-22(18)28-25(30)16-29-15-20(14-26(29)31)19-5-6-23(32-2)24(13-19)34-21-9-12-33-17-21/h5-6,8,11,13,18,20-21H,3-4,7,9-10,12,14-17H2,1-2H3,(H,28,30)/t18?,20-,21?/m1/s1
• InChIKey: UBIROUWWPTVBRH-VEDCXYSMSA-N
• XLogP: 3.07
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide?

The IUPAC name of 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide (CID 143219866) is 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide.

What is the SMILES notation for 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide?

The canonical SMILES for 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide is CCCC1CCN=CC=C1NC(=O)CN1C[C@H](c2ccc(OC)c(OC3CCOC3)c2)CC1=O.

What is the InChIKey of 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide?

The InChIKey is UBIROUWWPTVBRH-VEDCXYSMSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-3-4-18-7-10-27-11-8-22(18)28-25(30)16-29-15-20(14-26(29)31)19-5-6-23(32-2)24(13-19)34-21-9-12-33-17-21/h5-6,8,11,13,18,20-21H,3-4,7,9-10,12,14-17H2,1-2H3,(H,28,30)/t18?,20-,21?/m1/s1.

What are the key properties of 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide?

2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide has a molecular weight of 469.58 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(4-propyl-3,4-dihydro-2H-azepin-5-yl)acetamide is sourced from PubChem (CID 143219866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).