(4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one

C21H28N2O4 — CID 102320129

IUPAC(4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCCCC2)[C@@H](C(=O)N2CCN(CCO)CC2)c2ccccc21
InChIInChI=1S/C21H28N2O4/c24-15-14-22-10-12-23(13-11-22)19(25)18-16-6-2-3-7-17(16)20(26)27-21(18)8-4-1-5-9-21/h2-3,6-7,18,24H,1,4-5,8-15H2/t18-/m1/s1
InChIKeyDROOCIOHQPRQNN-GOSISDBHSA-N
MW372.47 g/mol
LogP1.78
Rot. Bonds3

About (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one

(4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one (PubChem CID 102320129) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one
PubChem CID102320129
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCCCC2)[C@@H](C(=O)N2CCN(CCO)CC2)c2ccccc21
InChIInChI=1S/C21H28N2O4/c24-15-14-22-10-12-23(13-11-22)19(25)18-16-6-2-3-7-17(16)20(26)27-21(18)8-4-1-5-9-21/h2-3,6-7,18,24H,1,4-5,8-15H2/t18-/m1/s1
InChIKeyDROOCIOHQPRQNN-GOSISDBHSA-N
XLogP1.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 16745307
(4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 102320127
1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride
CID 16680804
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
ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate
CID 12706471
(4R)-4-(morpholine-4-carbonyl)-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 51721184
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
(4R)-2-[(2R)-butan-2-yl]-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 95388684
(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 51720472
benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate
CID 145041235
2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167514

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one?
The IUPAC name of (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one (CID 102320129) is (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one.
What is the SMILES notation for (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one?
The canonical SMILES for (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one is O=C1OC2(CCCCC2)[C@@H](C(=O)N2CCN(CCO)CC2)c2ccccc21.
What is the InChIKey of (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one?
The InChIKey is DROOCIOHQPRQNN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-15-14-22-10-12-23(13-11-22)19(25)18-16-6-2-3-7-17(16)20(26)27-21(18)8-4-1-5-9-21/h2-3,6-7,18,24H,1,4-5,8-15H2/t18-/m1/s1.
What are the key properties of (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one?
(4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one has a molecular weight of 372.47 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 102320129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).