(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C26H31N3O4 — CID 29127733

IUPAC(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)C12CCCCC2
InChIInChI=1S/C26H31N3O4/c1-18(30)27-19-10-12-20(13-11-19)28-24(31)23-21-8-4-5-9-22(21)25(32)29(16-17-33-2)26(23)14-6-3-7-15-26/h4-5,8-13,23H,3,6-7,14-17H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyAHXYNOAQGXXBGL-QHCPKHFHSA-N
MW449.55 g/mol
LogP4.17
Rot. Bonds6

About (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 29127733) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID29127733
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)C12CCCCC2
InChIInChI=1S/C26H31N3O4/c1-18(30)27-19-10-12-20(13-11-19)28-24(31)23-21-8-4-5-9-22(21)25(32)29(16-17-33-2)26(23)14-6-3-7-15-26/h4-5,8-13,23H,3,6-7,14-17H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyAHXYNOAQGXXBGL-QHCPKHFHSA-N
XLogP4.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide with MolForge

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Related Compounds

(4R)-2-(2-methoxyethyl)-1-oxo-N-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39315414
methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate
CID 39333795
(4S)-2-(2-methoxyethyl)-N-(4-methoxyphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39313671
(4S)-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39314366
N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42653508
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29136406
(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39352789
N-(2-ethylphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51054821
(4S)-N-cyclopentyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29134318
(4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39353553
methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
CID 42652018

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 29127733) is (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)C12CCCCC2.
What is the InChIKey of (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is AHXYNOAQGXXBGL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18(30)27-19-10-12-20(13-11-19)28-24(31)23-21-8-4-5-9-22(21)25(32)29(16-17-33-2)26(23)14-6-3-7-15-26/h4-5,8-13,23H,3,6-7,14-17H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1.
What are the key properties of (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 29127733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).