(2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C38H50N8O4 — CID 58856792

IUPAC(2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(N(C)C)ccc3NCCOC)nn2/C1=N/c1ccc(N(CC)CCO)cc1C
InChIInChI=1S/C38H50N8O4/c1-10-45(16-17-47)28-12-13-30(24(3)21-28)41-37-33(39-6)32(38(48)50-34-25(4)19-23(2)20-26(34)5)36-42-35(43-46(36)37)29-22-27(44(7)8)11-14-31(29)40-15-18-49-9/h11-14,21-23,25-26,34,40,47H,10,15-20H2,1-5,7-9H3/b41-37+
InChIKeyBCWHBRLRXCAUMM-SWNXMFJWSA-N
MW682.87 g/mol
LogP6.03
Rot. Bonds13

About (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58856792) has the molecular formula C38H50N8O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID58856792
Molecular FormulaC38H50N8O4
Molecular Weight682.87 g/mol
Exact Mass682.40
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(N(C)C)ccc3NCCOC)nn2/C1=N/c1ccc(N(CC)CCO)cc1C
InChIInChI=1S/C38H50N8O4/c1-10-45(16-17-47)28-12-13-30(24(3)21-28)41-37-33(39-6)32(38(48)50-34-25(4)19-23(2)20-26(34)5)36-42-35(43-46(36)37)29-22-27(44(7)8)11-14-31(29)40-15-18-49-9/h11-14,21-23,25-26,34,40,47H,10,15-20H2,1-5,7-9H3/b41-37+
InChIKeyBCWHBRLRXCAUMM-SWNXMFJWSA-N
XLogP6.03
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58856792) is (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(N(C)C)ccc3NCCOC)nn2/C1=N/c1ccc(N(CC)CCO)cc1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is BCWHBRLRXCAUMM-SWNXMFJWSA-N. The full InChI is InChI=1S/C38H50N8O4/c1-10-45(16-17-47)28-12-13-30(24(3)21-28)41-37-33(39-6)32(38(48)50-34-25(4)19-23(2)20-26(34)5)36-42-35(43-46(36)37)29-22-27(44(7)8)11-14-31(29)40-15-18-49-9/h11-14,21-23,25-26,34,40,47H,10,15-20H2,1-5,7-9H3/b41-37+.
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 682.87 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[5-(dimethylamino)-2-(2-methoxyethylamino)phenyl]-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 58856792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).