5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione

C27H27ClN2O5 — CID 108750293

IUPAC5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc4c(c3)C(=O)N(CC(C)C)C4=O)CC1)CC2=O
InChIInChI=1S/C27H27ClN2O5/c1-15(2)14-30-25(33)19-5-4-17(11-20(19)26(30)34)24(32)29-8-6-27(7-9-29)13-22(31)21-12-18(28)10-16(3)23(21)35-27/h4-5,10-12,15H,6-9,13-14H2,1-3H3
InChIKeyBNVUEKFCZZEKTE-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.54
Rot. Bonds3

About 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione

5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione (PubChem CID 108750293) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
PubChem CID108750293
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc4c(c3)C(=O)N(CC(C)C)C4=O)CC1)CC2=O
InChIInChI=1S/C27H27ClN2O5/c1-15(2)14-30-25(33)19-5-4-17(11-20(19)26(30)34)24(32)29-8-6-27(7-9-29)13-22(31)21-12-18(28)10-16(3)23(21)35-27/h4-5,10-12,15H,6-9,13-14H2,1-3H3
InChIKeyBNVUEKFCZZEKTE-UHFFFAOYSA-N
XLogP4.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726104
6-chloro-1'-(3-chlorobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750284
1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750273
6-chloro-1'-(3-methoxybenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750281
methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108726226
6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108808862
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
1'-(5-bromofuran-2-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750296
methyl 6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726164
5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534968
1-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-5-phenylpentane-1,5-dione
CID 108726194

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione (CID 108750293) is 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione is Cc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc4c(c3)C(=O)N(CC(C)C)C4=O)CC1)CC2=O.
What is the InChIKey of 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione?
The InChIKey is BNVUEKFCZZEKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-15(2)14-30-25(33)19-5-4-17(11-20(19)26(30)34)24(32)29-8-6-27(7-9-29)13-22(31)21-12-18(28)10-16(3)23(21)35-27/h4-5,10-12,15H,6-9,13-14H2,1-3H3.
What are the key properties of 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione?
5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione has a molecular weight of 494.98 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 108750293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).