CID 98168550

C30H32N2O7 — CID 98168550

IUPAC—
SMILESCOc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1
InChIInChI=1S/C30H32N2O7/c1-28(2,3)37-25(33)23-22(18-11-13-20(36-4)14-12-18)30(24-21-10-6-5-9-19(21)17-31-32(23)24)26(34)38-29(39-27(30)35)15-7-8-16-29/h5-6,9-14,17,22-24H,7-8,15-16H2,1-4H3/t22-,23+,24+/m0/s1
InChIKeyGSAQJZFDXUTOOQ-RBZQAINGSA-N
MW532.59 g/mol
LogP4.25
Rot. Bonds3

About CID 98168550

CID 98168550 (PubChem CID 98168550) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol.

Molecular Properties

Compound NameCID 98168550
PubChem CID98168550
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name—
SMILESCOc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1
InChIInChI=1S/C30H32N2O7/c1-28(2,3)37-25(33)23-22(18-11-13-20(36-4)14-12-18)30(24-21-10-6-5-9-19(21)17-31-32(23)24)26(34)38-29(39-27(30)35)15-7-8-16-29/h5-6,9-14,17,22-24H,7-8,15-16H2,1-4H3/t22-,23+,24+/m0/s1
InChIKeyGSAQJZFDXUTOOQ-RBZQAINGSA-N
XLogP4.25
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 98168550 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 98455040
CID 98455040
CID 98376937
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
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
CID 100821039
CID 100821039
(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'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
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
(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

Frequently Asked Questions

What is the IUPAC name of CID 98168550?
The IUPAC name of CID 98168550 (CID 98168550) is not available.
What is the SMILES notation for CID 98168550?
The canonical SMILES for CID 98168550 is COc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1.
What is the InChIKey of CID 98168550?
The InChIKey is GSAQJZFDXUTOOQ-RBZQAINGSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-28(2,3)37-25(33)23-22(18-11-13-20(36-4)14-12-18)30(24-21-10-6-5-9-19(21)17-31-32(23)24)26(34)38-29(39-27(30)35)15-7-8-16-29/h5-6,9-14,17,22-24H,7-8,15-16H2,1-4H3/t22-,23+,24+/m0/s1.
What are the key properties of CID 98168550?
CID 98168550 has a molecular weight of 532.59 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98168550 is sourced from PubChem (CID 98168550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).