[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C23H26ClN7O5 — CID 158520437

IUPAC[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1ncc(C(=O)Nc2ccc(C)cc2Cl)n1
InChIInChI=1S/C23H26ClN7O5/c1-14-7-8-18(17(24)10-14)28-22(33)19-11-27-31(29-19)15(2)36-23(34)30(4)21-16(6-5-9-26-21)13-35-20(32)12-25-3/h5-11,15,25H,12-13H2,1-4H3,(H,28,33)
InChIKeyGSSAEQCGRXNENU-UHFFFAOYSA-N
MW515.96 g/mol
LogP2.94
Rot. Bonds9

About [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 158520437) has the molecular formula C23H26ClN7O5 and a molecular weight of 515.96 g/mol. Its IUPAC name is [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID158520437
Molecular FormulaC23H26ClN7O5
Molecular Weight515.96 g/mol
Exact Mass515.17
IUPAC Name[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1ncc(C(=O)Nc2ccc(C)cc2Cl)n1
InChIInChI=1S/C23H26ClN7O5/c1-14-7-8-18(17(24)10-14)28-22(33)19-11-27-31(29-19)15(2)36-23(34)30(4)21-16(6-5-9-26-21)13-35-20(32)12-25-3/h5-11,15,25H,12-13H2,1-4H3,(H,28,33)
InChIKeyGSSAEQCGRXNENU-UHFFFAOYSA-N
XLogP2.94
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.96
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 158520437) is [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1ncc(C(=O)Nc2ccc(C)cc2Cl)n1.
What is the InChIKey of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is GSSAEQCGRXNENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O5/c1-14-7-8-18(17(24)10-14)28-22(33)19-11-27-31(29-19)15(2)36-23(34)30(4)21-16(6-5-9-26-21)13-35-20(32)12-25-3/h5-11,15,25H,12-13H2,1-4H3,(H,28,33).
What are the key properties of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 515.96 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 158520437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).