N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide

C22H27N3O6 — CID 76573889

About N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide

N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide (PubChem CID 76573889) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide
• PubChem CID: 76573889
• Molecular Formula: C22H27N3O6
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.19
• IUPAC Name: N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)c1nccc2ccccc12)C(=O)C1(CO)CO1
• InChI: InChI=1S/C22H27N3O6/c1-13(2)9-16(19(28)22(11-27)12-31-22)24-20(29)17(10-26)25-21(30)18-15-6-4-3-5-14(15)7-8-23-18/h3-8,13,16-17,26-27H,9-12H2,1-2H3,(H,24,29)(H,25,30)
• InChIKey: QBLQGTFFSNVFKD-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 141.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide?

The IUPAC name of N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide (CID 76573889) is N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide.

What is the SMILES notation for N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide?

The canonical SMILES for N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide is CC(C)CC(NC(=O)C(CO)NC(=O)c1nccc2ccccc12)C(=O)C1(CO)CO1.

What is the InChIKey of N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide?

The InChIKey is QBLQGTFFSNVFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-13(2)9-16(19(28)22(11-27)12-31-22)24-20(29)17(10-26)25-21(30)18-15-6-4-3-5-14(15)7-8-23-18/h3-8,13,16-17,26-27H,9-12H2,1-2H3,(H,24,29)(H,25,30).

What are the key properties of N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide?

N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 0.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 76573889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).