(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

C23H28ClN3O4 — CID 51690652

IUPAC(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
SMILESCc1cc(Cl)c2c(c1)[C@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(C4CCCCCC4)C(=O)[C@H]31)C(=O)N2
InChIInChI=1S/C23H28ClN3O4/c1-11-9-14-19(15(24)10-11)25-22(31)23(14)17-16(18(26-23)12(2)28)20(29)27(21(17)30)13-7-5-3-4-6-8-13/h9-10,12-13,16-18,26,28H,3-8H2,1-2H3,(H,25,31)/t12-,16+,17+,18+,23-/m1/s1
InChIKeyAGIHIDZNRIRCTO-YVZOWHPPSA-N
MW445.95 g/mol
LogP2.47
Rot. Bonds2

About (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

(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 (PubChem CID 51690652) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51690652
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name(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
SMILESCc1cc(Cl)c2c(c1)[C@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(C4CCCCCC4)C(=O)[C@H]31)C(=O)N2
InChIInChI=1S/C23H28ClN3O4/c1-11-9-14-19(15(24)10-11)25-22(31)23(14)17-16(18(26-23)12(2)28)20(29)27(21(17)30)13-7-5-3-4-6-8-13/h9-10,12-13,16-18,26,28H,3-8H2,1-2H3,(H,25,31)/t12-,16+,17+,18+,23-/m1/s1
InChIKeyAGIHIDZNRIRCTO-YVZOWHPPSA-N
XLogP2.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,3S,3aR,6aS)-7'-chloro-5-cycloheptyl-1-[(1S)-1-hydroxyethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774356
(1S,3S,3aR,6aR)-5-[(2R)-butan-2-yl]-7'-chloro-1-[(1R)-1-hydroxyethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40914872
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
(1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774748
(1R,3S,3aR,6aS)-7'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7640676
(1R,3R,3aR,6aS)-7'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7640674
(1S,3R,3aR,6aS)-5-cyclopentyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7093381
5-butan-2-yl-1-(1-hydroxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4898976
(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655400
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
(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646265
(1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774883

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(C4CCCCCC4)C(=O)[C@H]31)C(=O)N2.
What is the InChIKey of (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?
The InChIKey is AGIHIDZNRIRCTO-YVZOWHPPSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-11-9-14-19(15(24)10-11)25-22(31)23(14)17-16(18(26-23)12(2)28)20(29)27(21(17)30)13-7-5-3-4-6-8-13/h9-10,12-13,16-18,26,28H,3-8H2,1-2H3,(H,25,31)/t12-,16+,17+,18+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.95 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51690652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).