3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C26H28N4O5 — CID 163080344

IUPAC3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1
InChIInChI=1S/C26H28N4O5/c1-13-4-9-17-22(14(13)2)28-25(34)26(17)21-20(18(29-26)10-11-19(27)31)23(32)30(24(21)33)12-15-5-7-16(35-3)8-6-15/h4-9,18,20-21,29H,10-12H2,1-3H3,(H2,27,31)(H,28,34)/t18-,20-,21-,26+/m1/s1
InChIKeyRQIONDPFZNNKIT-STLTWMRASA-N
MW476.53 g/mol
LogP1.50
Rot. Bonds6

About 3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 163080344) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

Compound Name3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
PubChem CID163080344
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1
InChIInChI=1S/C26H28N4O5/c1-13-4-9-17-22(14(13)2)28-25(34)26(17)21-20(18(29-26)10-11-19(27)31)23(32)30(24(21)33)12-15-5-7-16(35-3)8-6-15/h4-9,18,20-21,29H,10-12H2,1-3H3,(H2,27,31)(H,28,34)/t18-,20-,21-,26+/m1/s1
InChIKeyRQIONDPFZNNKIT-STLTWMRASA-N
XLogP1.50
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,3S,3aS,6aS)-5-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163079807
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-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 6573769
3-[(1S,3S,3aR,6aS)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 29094040
5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4834378
2-[(1R,3R,3aS,6aS)-5-benzyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 162943824
2-[(1S,3S,3aS,6aS)-5'-chloro-5-[(4-methoxyphenyl)methyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 124540212
3-[(1S,3S,3aS,6aS)-5-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 162875337
2-[(1R,3S,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]acetamide
CID 26883467
2-[(1S,3S,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]acetamide
CID 26883465
3-[(1S,3S,3aS,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 7641142
3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910141

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-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-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 163080344) is 3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-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-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-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-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1.
What is the InChIKey of 3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is RQIONDPFZNNKIT-STLTWMRASA-N. The full InChI is InChI=1S/C26H28N4O5/c1-13-4-9-17-22(14(13)2)28-25(34)26(17)21-20(18(29-26)10-11-19(27)31)23(32)30(24(21)33)12-15-5-7-16(35-3)8-6-15/h4-9,18,20-21,29H,10-12H2,1-3H3,(H2,27,31)(H,28,34)/t18-,20-,21-,26+/m1/s1.
What are the key properties of 3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-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 476.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-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 163080344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).