CID 98376937

C34H32N2O7 — CID 98376937

IUPAC—
SMILESCOc1ccc(C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)C3(C(=O)OC4(CCCCC4)OC3=O)[C@H]3c4ccccc4C=NN23)cc1
InChIInChI=1S/C34H32N2O7/c1-40-24-14-10-21(11-15-24)27-28(29(37)22-12-16-25(41-2)17-13-22)36-30(26-9-5-4-8-23(26)20-35-36)34(27)31(38)42-33(43-32(34)39)18-6-3-7-19-33/h4-5,8-17,20,27-28,30H,3,6-7,18-19H2,1-2H3/t27-,28-,30-/m1/s1
InChIKeyWHUKKPSUFZCUEL-MUPNOLHXSA-N
MW580.64 g/mol
LogP5.19
Rot. Bonds5

About CID 98376937

CID 98376937 (PubChem CID 98376937) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol.

Molecular Properties

Compound NameCID 98376937
PubChem CID98376937
Molecular FormulaC34H32N2O7
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC Name—
SMILESCOc1ccc(C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)C3(C(=O)OC4(CCCCC4)OC3=O)[C@H]3c4ccccc4C=NN23)cc1
InChIInChI=1S/C34H32N2O7/c1-40-24-14-10-21(11-15-24)27-28(29(37)22-12-16-25(41-2)17-13-22)36-30(26-9-5-4-8-23(26)20-35-36)34(27)31(38)42-33(43-32(34)39)18-6-3-7-19-33/h4-5,8-17,20,27-28,30H,3,6-7,18-19H2,1-2H3/t27-,28-,30-/m1/s1
InChIKeyWHUKKPSUFZCUEL-MUPNOLHXSA-N
XLogP5.19
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.19
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

(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
CID 98168550
CID 98168550
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
CID 4203028
CID 41065284
CID 41065284
(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
CID 100821039
CID 100821039
CID 98455040
CID 98455040
(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
(2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 133269322
(2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 98512112
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'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

Frequently Asked Questions

What is the IUPAC name of CID 98376937?
The IUPAC name of CID 98376937 (CID 98376937) is not available.
What is the SMILES notation for CID 98376937?
The canonical SMILES for CID 98376937 is COc1ccc(C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)C3(C(=O)OC4(CCCCC4)OC3=O)[C@H]3c4ccccc4C=NN23)cc1.
What is the InChIKey of CID 98376937?
The InChIKey is WHUKKPSUFZCUEL-MUPNOLHXSA-N. The full InChI is InChI=1S/C34H32N2O7/c1-40-24-14-10-21(11-15-24)27-28(29(37)22-12-16-25(41-2)17-13-22)36-30(26-9-5-4-8-23(26)20-35-36)34(27)31(38)42-33(43-32(34)39)18-6-3-7-19-33/h4-5,8-17,20,27-28,30H,3,6-7,18-19H2,1-2H3/t27-,28-,30-/m1/s1.
What are the key properties of CID 98376937?
CID 98376937 has a molecular weight of 580.64 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98376937 is sourced from PubChem (CID 98376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).