2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid

C21H26ClN5O3 — CID 50807082

IUPAC2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(N2CCCN(c3ccc(Cl)nn3)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H26ClN5O3/c1-2-3-5-20(28)23-15-6-7-17(16(14-15)21(29)30)26-10-4-11-27(13-12-26)19-9-8-18(22)24-25-19/h6-9,14H,2-5,10-13H2,1H3,(H,23,28)(H,29,30)
InChIKeyVBMBRQDADKDTQT-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.67
Rot. Bonds7

About 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid

2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid (PubChem CID 50807082) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid.

Molecular Properties

Compound Name2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid
PubChem CID50807082
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(N2CCCN(c3ccc(Cl)nn3)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H26ClN5O3/c1-2-3-5-20(28)23-15-6-7-17(16(14-15)21(29)30)26-10-4-11-27(13-12-26)19-9-8-18(22)24-25-19/h6-9,14H,2-5,10-13H2,1H3,(H,23,28)(H,29,30)
InChIKeyVBMBRQDADKDTQT-UHFFFAOYSA-N
XLogP3.67
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid
CID 46363057
5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755821
N-(3-methoxypropyl)-5-(pentanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5149607
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061023
N-(6-piperidin-1-yl-3-pyridinyl)pentanamide
CID 18144003
2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid
CID 50807118
2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060685
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058182
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363044
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
5-(hexanoylamino)-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3930160
propyl 2-morpholin-4-yl-5-(pentanoylamino)benzoate
CID 7328805

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid?
The IUPAC name of 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid (CID 50807082) is 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid.
What is the SMILES notation for 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid?
The canonical SMILES for 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid is CCCCC(=O)Nc1ccc(N2CCCN(c3ccc(Cl)nn3)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid?
The InChIKey is VBMBRQDADKDTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-2-3-5-20(28)23-15-6-7-17(16(14-15)21(29)30)26-10-4-11-27(13-12-26)19-9-8-18(22)24-25-19/h6-9,14H,2-5,10-13H2,1H3,(H,23,28)(H,29,30).
What are the key properties of 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid?
2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid has a molecular weight of 431.92 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid is sourced from PubChem (CID 50807082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).