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

C24H21ClN4O6 — CID 163081913

IUPAC3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESNC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12
InChIInChI=1S/C24H21ClN4O6/c25-13-3-1-2-12-20(13)27-23(33)24(12)19-18(14(28-24)5-7-17(26)30)21(31)29(22(19)32)9-11-4-6-15-16(8-11)35-10-34-15/h1-4,6,8,14,18-19,28H,5,7,9-10H2,(H2,26,30)(H,27,33)/t14-,18-,19-,24-/m1/s1
InChIKeyYTJJPPCYLZMJBK-KYKAGHOCSA-N
MW496.91 g/mol
LogP1.25
Rot. Bonds5

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

3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 163081913) has the molecular formula C24H21ClN4O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
PubChem CID163081913
Molecular FormulaC24H21ClN4O6
Molecular Weight496.91 g/mol
Exact Mass496.11
IUPAC Name3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESNC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12
InChIInChI=1S/C24H21ClN4O6/c25-13-3-1-2-12-20(13)27-23(33)24(12)19-18(14(28-24)5-7-17(26)30)21(31)29(22(19)32)9-11-4-6-15-16(8-11)35-10-34-15/h1-4,6,8,14,18-19,28H,5,7,9-10H2,(H2,26,30)(H,27,33)/t14-,18-,19-,24-/m1/s1
InChIKeyYTJJPPCYLZMJBK-KYKAGHOCSA-N
XLogP1.25
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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,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
3-[(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 26883911
(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95373387
3-[(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 40825376
3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4839209
3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163081821
2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 125335352
(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95374137
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
3-[(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 125268449
2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26883465
(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883923

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 163081913) is 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12.
What is the InChIKey of 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is YTJJPPCYLZMJBK-KYKAGHOCSA-N. The full InChI is InChI=1S/C24H21ClN4O6/c25-13-3-1-2-12-20(13)27-23(33)24(12)19-18(14(28-24)5-7-17(26)30)21(31)29(22(19)32)9-11-4-6-15-16(8-11)35-10-34-15/h1-4,6,8,14,18-19,28H,5,7,9-10H2,(H2,26,30)(H,27,33)/t14-,18-,19-,24-/m1/s1.
What are the key properties of 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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 496.91 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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 163081913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).