CID 98455040

C32H36N2O8 — CID 98455040

IUPAC—
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1OC
InChIInChI=1S/C32H36N2O8/c1-30(2,3)40-27(35)25-24(19-13-14-22(38-4)23(17-19)39-5)32(26-21-12-8-7-11-20(21)18-33-34(25)26)28(36)41-31(42-29(32)37)15-9-6-10-16-31/h7-8,11-14,17-18,24-26H,6,9-10,15-16H2,1-5H3/t24-,25+,26-/m1/s1
InChIKeyVTNNDIVEQRISJU-UODIDJSMSA-N
MW576.65 g/mol
LogP4.65
Rot. Bonds4

About CID 98455040

CID 98455040 (PubChem CID 98455040) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol.

Molecular Properties

Compound NameCID 98455040
PubChem CID98455040
Molecular FormulaC32H36N2O8
Molecular Weight576.65 g/mol
Exact Mass576.25
IUPAC Name—
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1OC
InChIInChI=1S/C32H36N2O8/c1-30(2,3)40-27(35)25-24(19-13-14-22(38-4)23(17-19)39-5)32(26-21-12-8-7-11-20(21)18-33-34(25)26)28(36)41-31(42-29(32)37)15-9-6-10-16-31/h7-8,11-14,17-18,24-26H,6,9-10,15-16H2,1-5H3/t24-,25+,26-/m1/s1
InChIKeyVTNNDIVEQRISJU-UODIDJSMSA-N
XLogP4.65
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 98376937
(2'R,3'R)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 12005698
(2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 40818225
2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 4886384
(2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 6580355
(2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
CID 26891645
ethyl (2'R,3'R,5R,10'bR)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate
CID 98467462
ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate
CID 98313186
(2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 124828765

Frequently Asked Questions

What is the IUPAC name of CID 98455040?
The IUPAC name of CID 98455040 (CID 98455040) is not available.
What is the SMILES notation for CID 98455040?
The canonical SMILES for CID 98455040 is COc1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1OC.
What is the InChIKey of CID 98455040?
The InChIKey is VTNNDIVEQRISJU-UODIDJSMSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-30(2,3)40-27(35)25-24(19-13-14-22(38-4)23(17-19)39-5)32(26-21-12-8-7-11-20(21)18-33-34(25)26)28(36)41-31(42-29(32)37)15-9-6-10-16-31/h7-8,11-14,17-18,24-26H,6,9-10,15-16H2,1-5H3/t24-,25+,26-/m1/s1.
What are the key properties of CID 98455040?
CID 98455040 has a molecular weight of 576.65 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98455040 is sourced from PubChem (CID 98455040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).