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

C21H28N2O3 — CID 29136406

IUPAC(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)NC2CC2)C12CCCCC2
InChIInChI=1S/C21H28N2O3/c1-26-14-13-23-20(25)17-8-4-3-7-16(17)18(19(24)22-15-9-10-15)21(23)11-5-2-6-12-21/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyLTDOCTYQQCVCKP-GOSISDBHSA-N
MW356.47 g/mol
LogP2.85
Rot. Bonds5

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

(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 29136406) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID29136406
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)NC2CC2)C12CCCCC2
InChIInChI=1S/C21H28N2O3/c1-26-14-13-23-20(25)17-8-4-3-7-16(17)18(19(24)22-15-9-10-15)21(23)11-5-2-6-12-21/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyLTDOCTYQQCVCKP-GOSISDBHSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4S)-N-cyclopentyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29134318
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
(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
2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 71753535
(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 29131120
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
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 (4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 29136406) is (4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)NC2CC2)C12CCCCC2.
What is the InChIKey of (4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is LTDOCTYQQCVCKP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-26-14-13-23-20(25)17-8-4-3-7-16(17)18(19(24)22-15-9-10-15)21(23)11-5-2-6-12-21/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3,(H,22,24)/t18-/m1/s1.
What are the key properties of (4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 29136406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).