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

C27H33N3O3 — CID 56761526

IUPACN-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C23CCCCC3)c1
InChIInChI=1S/C27H33N3O3/c1-18(2)17-30-26(33)23-13-6-5-12-22(23)24(27(30)14-7-4-8-15-27)25(32)29-21-11-9-10-20(16-21)28-19(3)31/h5-6,9-13,16,18,24H,4,7-8,14-15,17H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyCWTCFINBUZGNPC-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.18
Rot. Bonds5

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

N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 56761526) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID56761526
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C23CCCCC3)c1
InChIInChI=1S/C27H33N3O3/c1-18(2)17-30-26(33)23-13-6-5-12-22(23)24(27(30)14-7-4-8-15-27)25(32)29-21-11-9-10-20(16-21)28-19(3)31/h5-6,9-13,16,18,24H,4,7-8,14-15,17H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyCWTCFINBUZGNPC-UHFFFAOYSA-N
XLogP5.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 56761526) is N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is CC(=O)Nc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C23CCCCC3)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is CWTCFINBUZGNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18(2)17-30-26(33)23-13-6-5-12-22(23)24(27(30)14-7-4-8-15-27)25(32)29-21-11-9-10-20(16-21)28-19(3)31/h5-6,9-13,16,18,24H,4,7-8,14-15,17H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 56761526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).