(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

C23H28ClN3O4 — CID 124774356

IUPAC(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
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+/m0/s1
InChIKeyAGIHIDZNRIRCTO-BFFGJUFNSA-N
MW445.95 g/mol
LogP2.47
Rot. Bonds2

About (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

(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 (PubChem CID 124774356) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124774356
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name(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
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+/m0/s1
InChIKeyAGIHIDZNRIRCTO-BFFGJUFNSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is AGIHIDZNRIRCTO-BFFGJUFNSA-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+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 124774356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).