3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide

C20H25N4O4+ — CID 11910361

IUPAC3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
SMILESCCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C20H24N4O4/c1-2-3-10-24-17(26)15-13(8-9-14(21)25)23-20(16(15)18(24)27)11-6-4-5-7-12(11)22-19(20)28/h4-7,13,15-16,23H,2-3,8-10H2,1H3,(H2,21,25)(H,22,28)/p+1/t13-,15+,16-,20+/m0/s1
InChIKeyIKQZUNAWFMKOIA-NCLAMWEWSA-O
MW385.44 g/mol
LogP-0.55
Rot. Bonds6

About 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 11910361) has the molecular formula C20H25N4O4+ and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

Compound Name3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
PubChem CID11910361
Molecular FormulaC20H25N4O4+
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
SMILESCCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C20H24N4O4/c1-2-3-10-24-17(26)15-13(8-9-14(21)25)23-20(16(15)18(24)27)11-6-4-5-7-12(11)22-19(20)28/h4-7,13,15-16,23H,2-3,8-10H2,1H3,(H2,21,25)(H,22,28)/p+1/t13-,15+,16-,20+/m0/s1
InChIKeyIKQZUNAWFMKOIA-NCLAMWEWSA-O
XLogP-0.55
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910058
3-[(1R,3S,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910084
3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910086
3-[(1S,3S,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910082
(1S,3R,3aR,6aS)-5-butyl-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910541
(1R,3R,3aR,6aS)-5-butyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641403
3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
CID 11910136
(1S,3R,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910606
(1S,3R,3aR,6aS)-5-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910890
(1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910602
3-[(1S,3R,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11909991
3-[(1R,3R,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 7003140

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
The IUPAC name of 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide (CID 11910361) is 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide.
What is the SMILES notation for 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
The canonical SMILES for 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide is CCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is IKQZUNAWFMKOIA-NCLAMWEWSA-O. The full InChI is InChI=1S/C20H24N4O4/c1-2-3-10-24-17(26)15-13(8-9-14(21)25)23-20(16(15)18(24)27)11-6-4-5-7-12(11)22-19(20)28/h4-7,13,15-16,23H,2-3,8-10H2,1H3,(H2,21,25)(H,22,28)/p+1/t13-,15+,16-,20+/m0/s1.
What are the key properties of 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 385.44 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 11910361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).