(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C30H39N5O4 — CID 20871063

IUPAC(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)CNC(=O)COc3ccc(C)cc3C)[nH]n2c1C
InChIInChI=1S/C30H39N5O4/c1-16-9-10-23(18(3)11-16)38-15-24(36)32-14-21(6)28-33-29-25(26(31-8)22(7)35(29)34-28)30(37)39-27-19(4)12-17(2)13-20(27)5/h9-11,17,19-21,27H,12-15H2,1-7H3,(H,32,36)(H,33,34)
InChIKeyIAZBHFBKTDCKQE-UHFFFAOYSA-N
MW533.67 g/mol
LogP5.66
Rot. Bonds8

About (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20871063) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20871063
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)CNC(=O)COc3ccc(C)cc3C)[nH]n2c1C
InChIInChI=1S/C30H39N5O4/c1-16-9-10-23(18(3)11-16)38-15-24(36)32-14-21(6)28-33-29-25(26(31-8)22(7)35(29)34-28)30(37)39-27-19(4)12-17(2)13-20(27)5/h9-11,17,19-21,27H,12-15H2,1-7H3,(H,32,36)(H,33,34)
InChIKeyIAZBHFBKTDCKQE-UHFFFAOYSA-N
XLogP5.66
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[3-[(1-ethylcyclopropyl)oxymethylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603030

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20871063) is (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)CNC(=O)COc3ccc(C)cc3C)[nH]n2c1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is IAZBHFBKTDCKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-16-9-10-23(18(3)11-16)38-15-24(36)32-14-21(6)28-33-29-25(26(31-8)22(7)35(29)34-28)30(37)39-27-19(4)12-17(2)13-20(27)5/h9-11,17,19-21,27H,12-15H2,1-7H3,(H,32,36)(H,33,34).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20871063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).