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[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C22H24ClN7O5 — CID 158820689

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1ncc(C(=O)Nc2ccc(C)cc2Cl)n1
InChIInChI=1S/C22H24ClN7O5/c1-14-6-7-17(16(23)9-14)27-21(32)18-10-26-30(28-18)13-35-22(33)29(3)20-15(5-4-8-25-20)12-34-19(31)11-24-2/h4-10,24H,11-13H2,1-3H3,(H,27,32)
InChIKeyQSCXSNQNOZDWMI-UHFFFAOYSA-N
MW501.93 g/mol
LogP2.38
Rot. Bonds9

About [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 158820689) has the molecular formula C22H24ClN7O5 and a molecular weight of 501.93 g/mol. Its IUPAC name is [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID158820689
Molecular FormulaC22H24ClN7O5
Molecular Weight501.93 g/mol
Exact Mass501.15
IUPAC Name[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1ncc(C(=O)Nc2ccc(C)cc2Cl)n1
InChIInChI=1S/C22H24ClN7O5/c1-14-6-7-17(16(23)9-14)27-21(32)18-10-26-30(28-18)13-35-22(33)29(3)20-15(5-4-8-25-20)12-34-19(31)11-24-2/h4-10,24H,11-13H2,1-3H3,(H,27,32)
InChIKeyQSCXSNQNOZDWMI-UHFFFAOYSA-N
XLogP2.38
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 158820689) is [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1ncc(C(=O)Nc2ccc(C)cc2Cl)n1.
What is the InChIKey of [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is QSCXSNQNOZDWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O5/c1-14-6-7-17(16(23)9-14)27-21(32)18-10-26-30(28-18)13-35-22(33)29(3)20-15(5-4-8-25-20)12-34-19(31)11-24-2/h4-10,24H,11-13H2,1-3H3,(H,27,32).
What are the key properties of [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 501.93 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 158820689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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