3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C22H25ClN4O4 — CID 26909241

IUPAC3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@H]31)C(=O)N2
InChIInChI=1S/C22H25ClN4O4/c1-10-8-12-18(13(23)9-10)25-21(31)22(12)17-16(14(26-22)6-7-15(24)28)19(29)27(20(17)30)11-4-2-3-5-11/h8-9,11,14,16-17,26H,2-7H2,1H3,(H2,24,28)(H,25,31)/t14-,16+,17-,22+/m0/s1
InChIKeyKCSUZGNYMXHPDB-RPWDQDSNSA-N
MW444.92 g/mol
LogP1.58
Rot. Bonds4

About 3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 26909241) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-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,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
PubChem CID26909241
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@H]31)C(=O)N2
InChIInChI=1S/C22H25ClN4O4/c1-10-8-12-18(13(23)9-10)25-21(31)22(12)17-16(14(26-22)6-7-15(24)28)19(29)27(20(17)30)11-4-2-3-5-11/h8-9,11,14,16-17,26H,2-7H2,1H3,(H2,24,28)(H,25,31)/t14-,16+,17-,22+/m0/s1
InChIKeyKCSUZGNYMXHPDB-RPWDQDSNSA-N
XLogP1.58
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-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

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CID 124774356
(1R,3S,3aR,6aS)-7'-chloro-5-cycloheptyl-1-[(1R)-1-hydroxyethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690652
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
3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
CID 4834977
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
2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4887553
3-(5-butan-2-yl-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
CID 4902474
3-[(1R,3S,3aS,6aS)-5-cycloheptyl-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 125307119
2-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 2039079
2-(5-cyclopentyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4835407
3-[(1S,3R,3aR,6aS)-5-butyl-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 11910587
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-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,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 26909241) is 3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-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,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-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,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@H]31)C(=O)N2.
What is the InChIKey of 3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-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 KCSUZGNYMXHPDB-RPWDQDSNSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-10-8-12-18(13(23)9-10)25-21(31)22(12)17-16(14(26-22)6-7-15(24)28)19(29)27(20(17)30)11-4-2-3-5-11/h8-9,11,14,16-17,26H,2-7H2,1H3,(H2,24,28)(H,25,31)/t14-,16+,17-,22+/m0/s1.
What are the key properties of 3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-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 444.92 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-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 26909241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).