(1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C20H25ClN3O4+ — CID 7646126

IUPAC(1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H24ClN3O4/c1-10(2)16-14-15(18(26)24(17(14)25)7-4-8-28-3)20(23-16)12-9-11(21)5-6-13(12)22-19(20)27/h5-6,9-10,14-16,23H,4,7-8H2,1-3H3,(H,22,27)/p+1/t14-,15-,16-,20-/m0/s1
InChIKeyCDIXBQRWOTYOAO-ULMVMLMRSA-O
MW406.89 g/mol
LogP0.73
Rot. Bonds5

About (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7646126) has the molecular formula C20H25ClN3O4+ and a molecular weight of 406.89 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID7646126
Molecular FormulaC20H25ClN3O4+
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name(1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H24ClN3O4/c1-10(2)16-14-15(18(26)24(17(14)25)7-4-8-28-3)20(23-16)12-9-11(21)5-6-13(12)22-19(20)27/h5-6,9-10,14-16,23H,4,7-8H2,1-3H3,(H,22,27)/p+1/t14-,15-,16-,20-/m0/s1
InChIKeyCDIXBQRWOTYOAO-ULMVMLMRSA-O
XLogP0.73
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 7646126) is (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is CDIXBQRWOTYOAO-ULMVMLMRSA-O. The full InChI is InChI=1S/C20H24ClN3O4/c1-10(2)16-14-15(18(26)24(17(14)25)7-4-8-28-3)20(23-16)12-9-11(21)5-6-13(12)22-19(20)27/h5-6,9-10,14-16,23H,4,7-8H2,1-3H3,(H,22,27)/p+1/t14-,15-,16-,20-/m0/s1.
What are the key properties of (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 406.89 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7646126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).