5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H29N3O6 — CID 3748900

IUPAC5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccc4c(c3)c3ccccc3n4CC)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C27H29N3O6/c1-3-5-12-30-24(33)21-22(25(30)34)27(26(35)36,14-20(31)32)28-23(21)15-10-11-19-17(13-15)16-8-6-7-9-18(16)29(19)4-2/h6-11,13,21-23,28H,3-5,12,14H2,1-2H3,(H,31,32)(H,35,36)
InChIKeyLNVONLISHKYBFK-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.16
Rot. Bonds8

About 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3748900) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3748900
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccc4c(c3)c3ccccc3n4CC)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C27H29N3O6/c1-3-5-12-30-24(33)21-22(25(30)34)27(26(35)36,14-20(31)32)28-23(21)15-10-11-19-17(13-15)16-8-6-7-9-18(16)29(19)4-2/h6-11,13,21-23,28H,3-5,12,14H2,1-2H3,(H,31,32)(H,35,36)
InChIKeyLNVONLISHKYBFK-UHFFFAOYSA-N
XLogP3.16
TPSA128.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-3-(carboxymethyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3751548
5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5005310
3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3767237
5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3282945
5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3301371
(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894061
(1S,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894065
5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3736004
3,5-dibutyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3866670
5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3870739
5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3875697
3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3870763

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3748900) is 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3ccc4c(c3)c3ccccc3n4CC)NC(CC(=O)O)(C(=O)O)C2C1=O.
What is the InChIKey of 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LNVONLISHKYBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-3-5-12-30-24(33)21-22(25(30)34)27(26(35)36,14-20(31)32)28-23(21)15-10-11-19-17(13-15)16-8-6-7-9-18(16)29(19)4-2/h6-11,13,21-23,28H,3-5,12,14H2,1-2H3,(H,31,32)(H,35,36).
What are the key properties of 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3748900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).