CID 41065284

C29H30N2O7 — CID 41065284

IUPAC—
SMILESCOc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1OC
InChIInChI=1S/C29H30N2O7/c1-17(32)24-23(18-11-12-21(35-2)22(15-18)36-3)29(25-20-10-6-5-9-19(20)16-30-31(24)25)26(33)37-28(38-27(29)34)13-7-4-8-14-28/h5-6,9-12,15-16,23-25H,4,7-8,13-14H2,1-3H3/t23-,24-,25+/m0/s1
InChIKeyAKNQNULILKVIEY-CCDWMCETSA-N
MW518.57 g/mol
LogP3.90
Rot. Bonds4

About CID 41065284

CID 41065284 (PubChem CID 41065284) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol.

Molecular Properties

Compound NameCID 41065284
PubChem CID41065284
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Name—
SMILESCOc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1OC
InChIInChI=1S/C29H30N2O7/c1-17(32)24-23(18-11-12-21(35-2)22(15-18)36-3)29(25-20-10-6-5-9-19(20)16-30-31(24)25)26(33)37-28(38-27(29)34)13-7-4-8-14-28/h5-6,9-12,15-16,23-25H,4,7-8,13-14H2,1-3H3/t23-,24-,25+/m0/s1
InChIKeyAKNQNULILKVIEY-CCDWMCETSA-N
XLogP3.90
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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(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
(2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 124828765
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
(1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide
CID 40969029
(1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 40872328

Frequently Asked Questions

What is the IUPAC name of CID 41065284?
The IUPAC name of CID 41065284 (CID 41065284) is not available.
What is the SMILES notation for CID 41065284?
The canonical SMILES for CID 41065284 is COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1OC.
What is the InChIKey of CID 41065284?
The InChIKey is AKNQNULILKVIEY-CCDWMCETSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-17(32)24-23(18-11-12-21(35-2)22(15-18)36-3)29(25-20-10-6-5-9-19(20)16-30-31(24)25)26(33)37-28(38-27(29)34)13-7-4-8-14-28/h5-6,9-12,15-16,23-25H,4,7-8,13-14H2,1-3H3/t23-,24-,25+/m0/s1.
What are the key properties of CID 41065284?
CID 41065284 has a molecular weight of 518.57 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 41065284 is sourced from PubChem (CID 41065284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).