3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C25H24N4O6 — CID 163081821

IUPAC3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCc1ccc2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C25H24N4O6/c1-12-2-4-15-14(8-12)25(24(33)27-15)21-20(16(28-25)5-7-19(26)30)22(31)29(23(21)32)10-13-3-6-17-18(9-13)35-11-34-17/h2-4,6,8-9,16,20-21,28H,5,7,10-11H2,1H3,(H2,26,30)(H,27,33)/t16-,20+,21+,25-/m0/s1
InChIKeyUBKPUCLUAMBWBG-PPUAZLSFSA-N
MW476.49 g/mol
LogP0.91
Rot. Bonds5

About 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 163081821) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

Compound Name3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
PubChem CID163081821
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCc1ccc2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C25H24N4O6/c1-12-2-4-15-14(8-12)25(24(33)27-15)21-20(16(28-25)5-7-19(26)30)22(31)29(23(21)32)10-13-3-6-17-18(9-13)35-11-34-17/h2-4,6,8-9,16,20-21,28H,5,7,10-11H2,1H3,(H2,26,30)(H,27,33)/t16-,20+,21+,25-/m0/s1
InChIKeyUBKPUCLUAMBWBG-PPUAZLSFSA-N
XLogP0.91
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide with MolForge

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Related Compounds

3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 162960799
3-[(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 162960798
2-[(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26879894
3-[(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 40825376
3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4839209
3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163081314
3-[(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 26883911
3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 41074004
3-[(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 125268449
2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 51554985
2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 125382471
3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 125387941

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The IUPAC name of 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 163081821) is 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.
What is the SMILES notation for 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The canonical SMILES for 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is Cc1ccc2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2.
What is the InChIKey of 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is UBKPUCLUAMBWBG-PPUAZLSFSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-12-2-4-15-14(8-12)25(24(33)27-15)21-20(16(28-25)5-7-19(26)30)22(31)29(23(21)32)10-13-3-6-17-18(9-13)35-11-34-17/h2-4,6,8-9,16,20-21,28H,5,7,10-11H2,1H3,(H2,26,30)(H,27,33)/t16-,20+,21+,25-/m0/s1.
What are the key properties of 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 476.49 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 163081821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).