acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate

C26H23N5O5 — CID 123592517

IUPACacetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)NN=Cc2ccc3cccnc3n2)cc1-n1c(C)ccc1C
InChIInChI=1S/C26H23N5O5/c1-16-6-7-17(2)31(16)23-13-20(9-11-22(23)26(34)36-15-35-18(3)32)25(33)30-28-14-21-10-8-19-5-4-12-27-24(19)29-21/h4-14H,15H2,1-3H3,(H,30,33)
InChIKeyIHSLFYNDYBIHAE-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.48
Rot. Bonds7

About acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate

acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate (PubChem CID 123592517) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate
PubChem CID123592517
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Nameacetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)NN=Cc2ccc3cccnc3n2)cc1-n1c(C)ccc1C
InChIInChI=1S/C26H23N5O5/c1-16-6-7-17(2)31(16)23-13-20(9-11-22(23)26(34)36-15-35-18(3)32)25(33)30-28-14-21-10-8-19-5-4-12-27-24(19)29-21/h4-14H,15H2,1-3H3,(H,30,33)
InChIKeyIHSLFYNDYBIHAE-UHFFFAOYSA-N
XLogP3.48
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1,8-naphthyridin-2-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154524
acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate
CID 138510683
5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid
CID 123593013
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate
CID 136504143
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946
(1,8-naphthyridin-2-ylmethylideneamino)thiourea
CID 75146831
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid
CID 136504140
4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154515
4-(2,5-dimethylpyrrol-1-yl)-N-(pyridin-3-ylmethylideneamino)benzamide
CID 3478263
4-methoxy-N-(quinolin-2-ylmethylideneamino)benzamide
CID 54345301
4-hydroxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
CID 139203008
3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
CID 177489664

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate?
The IUPAC name of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate (CID 123592517) is acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate.
What is the SMILES notation for acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate?
The canonical SMILES for acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate is CC(=O)OCOC(=O)c1ccc(C(=O)NN=Cc2ccc3cccnc3n2)cc1-n1c(C)ccc1C.
What is the InChIKey of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate?
The InChIKey is IHSLFYNDYBIHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-16-6-7-17(2)31(16)23-13-20(9-11-22(23)26(34)36-15-35-18(3)32)25(33)30-28-14-21-10-8-19-5-4-12-27-24(19)29-21/h4-14H,15H2,1-3H3,(H,30,33).
What are the key properties of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate?
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate has a molecular weight of 485.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate is sourced from PubChem (CID 123592517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).