CID 100821039

C30H32N2O8 — CID 100821039

IUPAC—
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@@H]2c3ccccc3C=NN12
InChIInChI=1S/C30H32N2O8/c1-4-38-26(33)24-23(18-12-13-21(36-2)22(16-18)37-3)30(25-20-11-7-6-10-19(20)17-31-32(24)25)27(34)39-29(40-28(30)35)14-8-5-9-15-29/h6-7,10-13,16-17,23-25H,4-5,8-9,14-15H2,1-3H3/t23-,24-,25-/m0/s1
InChIKeyGCOAZBKRJLGGAY-SDHOMARFSA-N
MW548.59 g/mol
LogP3.87
Rot. Bonds5

About CID 100821039

CID 100821039 (PubChem CID 100821039) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol.

Molecular Properties

Compound NameCID 100821039
PubChem CID100821039
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name—
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@@H]2c3ccccc3C=NN12
InChIInChI=1S/C30H32N2O8/c1-4-38-26(33)24-23(18-12-13-21(36-2)22(16-18)37-3)30(25-20-11-7-6-10-19(20)17-31-32(24)25)27(34)39-29(40-28(30)35)14-8-5-9-15-29/h6-7,10-13,16-17,23-25H,4-5,8-9,14-15H2,1-3H3/t23-,24-,25-/m0/s1
InChIKeyGCOAZBKRJLGGAY-SDHOMARFSA-N
XLogP3.87
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.87
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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3'-acetyl-2'-(4-methoxyphenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
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CID 12005698
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
ethyl (2'R,3'S,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 98467460
(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
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(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 100821039?
The IUPAC name of CID 100821039 (CID 100821039) is not available.
What is the SMILES notation for CID 100821039?
The canonical SMILES for CID 100821039 is CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@@H]2c3ccccc3C=NN12.
What is the InChIKey of CID 100821039?
The InChIKey is GCOAZBKRJLGGAY-SDHOMARFSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-4-38-26(33)24-23(18-12-13-21(36-2)22(16-18)37-3)30(25-20-11-7-6-10-19(20)17-31-32(24)25)27(34)39-29(40-28(30)35)14-8-5-9-15-29/h6-7,10-13,16-17,23-25H,4-5,8-9,14-15H2,1-3H3/t23-,24-,25-/m0/s1.
What are the key properties of CID 100821039?
CID 100821039 has a molecular weight of 548.59 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100821039 is sourced from PubChem (CID 100821039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).