N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide

C21H32N4O3 — CID 135105073

About N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide

N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 135105073) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide
• PubChem CID: 135105073
• Molecular Formula: C21H32N4O3
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.25
• IUPAC Name: N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide
• SMILES: O=C(CCC(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1)NC1CCCCCCC1
• InChI: InChI=1S/C21H32N4O3/c26-19-15-25(14-16(19)12-18-13-22-10-11-23-18)21(28)9-8-20(27)24-17-6-4-2-1-3-5-7-17/h10-11,13,16-17,19,26H,1-9,12,14-15H2,(H,24,27)/t16-,19-/m1/s1
• InChIKey: NTIZHSAMKHSBFM-VQIMIIECSA-N
• XLogP: 1.85
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide?

The IUPAC name of N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide (CID 135105073) is N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide.

What is the SMILES notation for N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide?

The canonical SMILES for N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide is O=C(CCC(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1)NC1CCCCCCC1.

What is the InChIKey of N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide?

The InChIKey is NTIZHSAMKHSBFM-VQIMIIECSA-N. The full InChI is InChI=1S/C21H32N4O3/c26-19-15-25(14-16(19)12-18-13-22-10-11-23-18)21(28)9-8-20(27)24-17-6-4-2-1-3-5-7-17/h10-11,13,16-17,19,26H,1-9,12,14-15H2,(H,24,27)/t16-,19-/m1/s1.

What are the key properties of N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide?

N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 388.51 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 135105073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).