methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate

C22H24N4O6 — CID 168556657

IUPACmethyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCOC(=O)C1CC2(C(=O)Nc3ccc(NC4=CC(=O)N(CCO)C4=O)cc32)N2CCCC12
InChIInChI=1S/C22H24N4O6/c1-32-20(30)13-11-22(26-6-2-3-17(13)26)14-9-12(4-5-15(14)24-21(22)31)23-16-10-18(28)25(7-8-27)19(16)29/h4-5,9-10,13,17,23,27H,2-3,6-8,11H2,1H3,(H,24,31)
InChIKeyAEZZEMNRPNOYIZ-UHFFFAOYSA-N
MW440.46 g/mol
LogP0.15
Rot. Bonds5

About methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate

methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (PubChem CID 168556657) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
PubChem CID168556657
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Namemethyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCOC(=O)C1CC2(C(=O)Nc3ccc(NC4=CC(=O)N(CCO)C4=O)cc32)N2CCCC12
InChIInChI=1S/C22H24N4O6/c1-32-20(30)13-11-22(26-6-2-3-17(13)26)14-9-12(4-5-15(14)24-21(22)31)23-16-10-18(28)25(7-8-27)19(16)29/h4-5,9-10,13,17,23,27H,2-3,6-8,11H2,1H3,(H,24,31)
InChIKeyAEZZEMNRPNOYIZ-UHFFFAOYSA-N
XLogP0.15
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate with MolForge

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Related Compounds

methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11889776
methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 129408698
ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11899106
1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
1-(2-hydroxyethyl)-3-[4-[(1-methylpiperidin-2-yl)methoxy]anilino]pyrrole-2,5-dione
CID 168558558
1-(2-hydroxyethyl)-3-[4-(3-methoxyphenoxy)anilino]pyrrole-2,5-dione
CID 168556374
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid
CID 168560486
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 168560117
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775

Frequently Asked Questions

What is the IUPAC name of methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The IUPAC name of methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (CID 168556657) is methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.
What is the SMILES notation for methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The canonical SMILES for methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate is COC(=O)C1CC2(C(=O)Nc3ccc(NC4=CC(=O)N(CCO)C4=O)cc32)N2CCCC12.
What is the InChIKey of methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The InChIKey is AEZZEMNRPNOYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-32-20(30)13-11-22(26-6-2-3-17(13)26)14-9-12(4-5-15(14)24-21(22)31)23-16-10-18(28)25(7-8-27)19(16)29/h4-5,9-10,13,17,23,27H,2-3,6-8,11H2,1H3,(H,24,31).
What are the key properties of methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate is sourced from PubChem (CID 168556657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).