2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide

C27H24Cl2N8O3 — CID 53311538

IUPAC2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCc1cc(Oc2cc(Cl)c(C(=O)NCc3nn[nH]n3)cc2Cl)c(C(=O)N2CCN(C3CC3)c3ccccc32)cn1
InChIInChI=1S/C27H24Cl2N8O3/c1-15-10-23(40-24-12-19(28)17(11-20(24)29)26(38)31-14-25-32-34-35-33-25)18(13-30-15)27(39)37-9-8-36(16-6-7-16)21-4-2-3-5-22(21)37/h2-5,10-13,16H,6-9,14H2,1H3,(H,31,38)(H,32,33,34,35)
InChIKeyXPHBQNMQLBBGLA-UHFFFAOYSA-N
MW579.45 g/mol
LogP4.56
Rot. Bonds7

About 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide

2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 53311538) has the molecular formula C27H24Cl2N8O3 and a molecular weight of 579.45 g/mol. Its IUPAC name is 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID53311538
Molecular FormulaC27H24Cl2N8O3
Molecular Weight579.45 g/mol
Exact Mass578.13
IUPAC Name2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCc1cc(Oc2cc(Cl)c(C(=O)NCc3nn[nH]n3)cc2Cl)c(C(=O)N2CCN(C3CC3)c3ccccc32)cn1
InChIInChI=1S/C27H24Cl2N8O3/c1-15-10-23(40-24-12-19(28)17(11-20(24)29)26(38)31-14-25-32-34-35-33-25)18(13-30-15)27(39)37-9-8-36(16-6-7-16)21-4-2-3-5-22(21)37/h2-5,10-13,16H,6-9,14H2,1H3,(H,31,38)(H,32,33,34,35)
InChIKeyXPHBQNMQLBBGLA-UHFFFAOYSA-N
XLogP4.56
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 53311538) is 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide is Cc1cc(Oc2cc(Cl)c(C(=O)NCc3nn[nH]n3)cc2Cl)c(C(=O)N2CCN(C3CC3)c3ccccc32)cn1.
What is the InChIKey of 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is XPHBQNMQLBBGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N8O3/c1-15-10-23(40-24-12-19(28)17(11-20(24)29)26(38)31-14-25-32-34-35-33-25)18(13-30-15)27(39)37-9-8-36(16-6-7-16)21-4-2-3-5-22(21)37/h2-5,10-13,16H,6-9,14H2,1H3,(H,31,38)(H,32,33,34,35).
What are the key properties of 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide?
2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 579.45 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-methyl-4-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 53311538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).