(3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione

C30H28N2O5 — CID 46933445

IUPAC(3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione
SMILESCOc1cc([C@H]2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3c3[nH]c4ccccc4c32)cc(OC)c1OC
InChIInChI=1S/C30H28N2O5/c1-35-23-13-18(14-24(36-2)28(23)37-3)20-15-21-26(27-25(20)19-11-7-8-12-22(19)31-27)30(34)32(29(21)33)16-17-9-5-4-6-10-17/h4-14,20-21,26,31H,15-16H2,1-3H3/t20-,21-,26-/m1/s1
InChIKeyVUDYRKQGAKYGMD-IPVFLDMMSA-N
MW496.56 g/mol
LogP5.00
Rot. Bonds6

About (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione

(3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione (PubChem CID 46933445) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione
PubChem CID46933445
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name(3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione
SMILESCOc1cc([C@H]2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3c3[nH]c4ccccc4c32)cc(OC)c1OC
InChIInChI=1S/C30H28N2O5/c1-35-23-13-18(14-24(36-2)28(23)37-3)20-15-21-26(27-25(20)19-11-7-8-12-22(19)31-27)30(34)32(29(21)33)16-17-9-5-4-6-10-17/h4-14,20-21,26,31H,15-16H2,1-3H3/t20-,21-,26-/m1/s1
InChIKeyVUDYRKQGAKYGMD-IPVFLDMMSA-N
XLogP5.00
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione with MolForge

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Related Compounds

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(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
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6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580741
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824
(10S,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105829
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
1-benzyl-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3152749
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 933715
4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one
CID 85171332
5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110533658
2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4151079

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione?
The IUPAC name of (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione (CID 46933445) is (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione.
What is the SMILES notation for (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione?
The canonical SMILES for (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione is COc1cc([C@H]2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3c3[nH]c4ccccc4c32)cc(OC)c1OC.
What is the InChIKey of (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione?
The InChIKey is VUDYRKQGAKYGMD-IPVFLDMMSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-35-23-13-18(14-24(36-2)28(23)37-3)20-15-21-26(27-25(20)19-11-7-8-12-22(19)31-27)30(34)32(29(21)33)16-17-9-5-4-6-10-17/h4-14,20-21,26,31H,15-16H2,1-3H3/t20-,21-,26-/m1/s1.
What are the key properties of (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione?
(3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione has a molecular weight of 496.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione is sourced from PubChem (CID 46933445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).