(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one

C24H34N2O3 — CID 29131120

IUPAC(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESCOCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCCCCC2)C12CCCCC2
InChIInChI=1S/C24H34N2O3/c1-29-18-17-26-22(27)20-12-6-5-11-19(20)21(24(26)13-7-4-8-14-24)23(28)25-15-9-2-3-10-16-25/h5-6,11-12,21H,2-4,7-10,13-18H2,1H3/t21-/m0/s1
InChIKeyUIQZUWDSGIDDQQ-NRFANRHFSA-N
MW398.55 g/mol
LogP3.98
Rot. Bonds4

About (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one

(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (PubChem CID 29131120) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
PubChem CID29131120
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESCOCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCCCCC2)C12CCCCC2
InChIInChI=1S/C24H34N2O3/c1-29-18-17-26-22(27)20-12-6-5-11-19(20)21(24(26)13-7-4-8-14-24)23(28)25-15-9-2-3-10-16-25/h5-6,11-12,21H,2-4,7-10,13-18H2,1H3/t21-/m0/s1
InChIKeyUIQZUWDSGIDDQQ-NRFANRHFSA-N
XLogP3.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one with MolForge

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Related Compounds

2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 71753535
(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29136406
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39352789
(4S)-N-cyclopentyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29134318
(4R)-2-(2-methoxyethyl)-1-oxo-N-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39315414
methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
CID 42652018
(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29127733
(4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859286
(4S)-2-(2-methoxyethyl)-N-(4-methoxyphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39313671
methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate
CID 39333795
N-(2-ethylphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51054821

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The IUPAC name of (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (CID 29131120) is (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.
What is the SMILES notation for (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The canonical SMILES for (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCCCCC2)C12CCCCC2.
What is the InChIKey of (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The InChIKey is UIQZUWDSGIDDQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-29-18-17-26-22(27)20-12-6-5-11-19(20)21(24(26)13-7-4-8-14-24)23(28)25-15-9-2-3-10-16-25/h5-6,11-12,21H,2-4,7-10,13-18H2,1H3/t21-/m0/s1.
What are the key properties of (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one has a molecular weight of 398.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 29131120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).