butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

C18H17N3O5 — CID 169330590

IUPACbutyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESCCCCOC(=O)c1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C18H17N3O5/c1-2-3-7-26-18(25)10-5-4-6-11(8-10)21-13(22)9-12-14(15(21)19)17(24)20-16(12)23/h4-6,8-9H,2-3,7,19H2,1H3,(H,20,23,24)
InChIKeyNVHCNUJWROIKJR-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.26
Rot. Bonds5

About butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (PubChem CID 169330590) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Namebutyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
PubChem CID169330590
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Namebutyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESCCCCOC(=O)c1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C18H17N3O5/c1-2-3-7-26-18(25)10-5-4-6-11(8-10)21-13(22)9-12-14(15(21)19)17(24)20-16(12)23/h4-6,8-9H,2-3,7,19H2,1H3,(H,20,23,24)
InChIKeyNVHCNUJWROIKJR-UHFFFAOYSA-N
XLogP1.26
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169329942
ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate
CID 169329828
4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327233
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide
CID 169327801
butyl 3-carbamoylbenzoate
CID 112725414
4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329939
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751
butyl 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173892
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide
CID 169327829

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The IUPAC name of butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (CID 169330590) is butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.
What is the SMILES notation for butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The canonical SMILES for butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is CCCCOC(=O)c1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The InChIKey is NVHCNUJWROIKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-2-3-7-26-18(25)10-5-4-6-11(8-10)21-13(22)9-12-14(15(21)19)17(24)20-16(12)23/h4-6,8-9H,2-3,7,19H2,1H3,(H,20,23,24).
What are the key properties of butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate has a molecular weight of 355.35 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 169330590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).