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

C26H28N4O5 — CID 163081013

IUPAC3-[(1R,3R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCOc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O
InChIInChI=1S/C26H28N4O5/c1-13-10-14(2)22-16(11-13)26(25(34)28-22)21-20(17(29-26)8-9-19(27)31)23(32)30(24(21)33)12-15-6-4-5-7-18(15)35-3/h4-7,10-11,17,20-21,29H,8-9,12H2,1-3H3,(H2,27,31)(H,28,34)/t17-,20-,21-,26+/m1/s1
InChIKeyLMJXVWGYBDCADS-XHBNAHBISA-N
MW476.53 g/mol
LogP1.50
Rot. Bonds6

About 3-[(1R,3R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-5',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-[(2-methoxyphenyl)methyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 163081013) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[(1R,3R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-5',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-[(2-methoxyphenyl)methyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
PubChem CID163081013
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name3-[(1R,3R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCOc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O
InChIInChI=1S/C26H28N4O5/c1-13-10-14(2)22-16(11-13)26(25(34)28-22)21-20(17(29-26)8-9-19(27)31)23(32)30(24(21)33)12-15-6-4-5-7-18(15)35-3/h4-7,10-11,17,20-21,29H,8-9,12H2,1-3H3,(H2,27,31)(H,28,34)/t17-,20-,21-,26+/m1/s1
InChIKeyLMJXVWGYBDCADS-XHBNAHBISA-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'}

Analyze 3-[(1R,3R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-5',7'-dimethyl-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-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163082108
2-[(1S,3R,3aS,6aS)-5-[(2-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 124540238
2-[(1R,3R,3aS,6aS)-5-[(2-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 163056065
(1R,3S,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163014796
(1R,3R,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6573323
2-[(1S,3S,3aR,6aS)-5-[(2-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29094037
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
2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29094275
3-[(1S,3S,3aR,6aS)-7'-chloro-5'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 26879939
2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 163081503
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
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-[(1R,3R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-5',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-[(2-methoxyphenyl)methyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 163081013) is 3-[(1R,3R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-5',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-[(2-methoxyphenyl)methyl]-5',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-[(2-methoxyphenyl)methyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O.
What is the InChIKey of 3-[(1R,3R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-5',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 LMJXVWGYBDCADS-XHBNAHBISA-N. The full InChI is InChI=1S/C26H28N4O5/c1-13-10-14(2)22-16(11-13)26(25(34)28-22)21-20(17(29-26)8-9-19(27)31)23(32)30(24(21)33)12-15-6-4-5-7-18(15)35-3/h4-7,10-11,17,20-21,29H,8-9,12H2,1-3H3,(H2,27,31)(H,28,34)/t17-,20-,21-,26+/m1/s1.
What are the key properties of 3-[(1R,3R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-5',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-[(2-methoxyphenyl)methyl]-5',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-[(2-methoxyphenyl)methyl]-5',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 163081013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).