(4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C26H32N2O3 — CID 95859286

About (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

(4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 95859286) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
• PubChem CID: 95859286
• Molecular Formula: C26H32N2O3
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.24
• IUPAC Name: (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
• SMILES: COCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@@H](C)c2ccccc2)C12CCCCC2
• InChI: InChI=1S/C26H32N2O3/c1-19(20-11-5-3-6-12-20)27-24(29)23-21-13-7-8-14-22(21)25(30)28(17-18-31-2)26(23)15-9-4-10-16-26/h3,5-8,11-14,19,23H,4,9-10,15-18H2,1-2H3,(H,27,29)/t19-,23+/m0/s1
• InChIKey: HXOFCOYEWZPFAN-WMZHIEFXSA-N
• XLogP: 4.45
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

The IUPAC name of (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 95859286) is (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

What is the SMILES notation for (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

The canonical SMILES for (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@@H](C)c2ccccc2)C12CCCCC2.

What is the InChIKey of (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

The InChIKey is HXOFCOYEWZPFAN-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-19(20-11-5-3-6-12-20)27-24(29)23-21-13-7-8-14-22(21)25(30)28(17-18-31-2)26(23)15-9-4-10-16-26/h3,5-8,11-14,19,23H,4,9-10,15-18H2,1-2H3,(H,27,29)/t19-,23+/m0/s1.

What are the key properties of (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

(4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 95859286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).