methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate

C23H18ClN3O4 — CID 171502926

IUPACmethyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2cncc(N3C(=O)NC4(CC(c5ccccc5Cl)C4)C3=O)c2c1
InChIInChI=1S/C23H18ClN3O4/c1-31-20(28)13-6-7-14-11-25-12-19(17(14)8-13)27-21(29)23(26-22(27)30)9-15(10-23)16-4-2-3-5-18(16)24/h2-8,11-12,15H,9-10H2,1H3,(H,26,30)
InChIKeyOVMFVSFBMCRRLF-UHFFFAOYSA-N
MW435.87 g/mol
LogP4.05
Rot. Bonds3

About methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate

methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate (PubChem CID 171502926) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate
PubChem CID171502926
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Namemethyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2cncc(N3C(=O)NC4(CC(c5ccccc5Cl)C4)C3=O)c2c1
InChIInChI=1S/C23H18ClN3O4/c1-31-20(28)13-6-7-14-11-25-12-19(17(14)8-13)27-21(29)23(26-22(27)30)9-15(10-23)16-4-2-3-5-18(16)24/h2-8,11-12,15H,9-10H2,1H3,(H,26,30)
InChIKeyOVMFVSFBMCRRLF-UHFFFAOYSA-N
XLogP4.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate with MolForge

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Related Compounds

2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
CID 166098596
7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902825
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione
CID 171902625
methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate
CID 125172606
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate
CID 58553414
2-(2-chlorophenyl)-7-(3H-imidazo[4,5-c]pyridin-7-yl)-5,7-diazaspiro[3.4]octan-6-one
CID 177337195
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-ethylindazole-6-carboxylate
CID 123804956
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate?
The IUPAC name of methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate (CID 171502926) is methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate is COC(=O)c1ccc2cncc(N3C(=O)NC4(CC(c5ccccc5Cl)C4)C3=O)c2c1.
What is the InChIKey of methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate?
The InChIKey is OVMFVSFBMCRRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-31-20(28)13-6-7-14-11-25-12-19(17(14)8-13)27-21(29)23(26-22(27)30)9-15(10-23)16-4-2-3-5-18(16)24/h2-8,11-12,15H,9-10H2,1H3,(H,26,30).
What are the key properties of methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate?
methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate has a molecular weight of 435.87 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate is sourced from PubChem (CID 171502926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).