(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C35H42N6O4 — CID 18341208

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NCOc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C35H42N6O4/c1-21-7-8-23(3)30(17-21)44-20-37-27-18-26(9-10-29(27)40-11-13-43-14-12-40)33-38-34-31(28(36-6)19-41(34)39-33)35(42)45-32-24(4)15-22(2)16-25(32)5/h7-10,17-19,22,24-25,32,37H,11-16,20H2,1-5H3,(H,38,39)
InChIKeyNLFQKIRTPZJYTR-UHFFFAOYSA-N
MW610.76 g/mol
LogP7.01
Rot. Bonds8

About (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 18341208) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID18341208
Molecular FormulaC35H42N6O4
Molecular Weight610.76 g/mol
Exact Mass610.33
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NCOc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C35H42N6O4/c1-21-7-8-23(3)30(17-21)44-20-37-27-18-26(9-10-29(27)40-11-13-43-14-12-40)33-38-34-31(28(36-6)19-41(34)39-33)35(42)45-32-24(4)15-22(2)16-25(32)5/h7-10,17-19,22,24-25,32,37H,11-16,20H2,1-5H3,(H,38,39)
InChIKeyNLFQKIRTPZJYTR-UHFFFAOYSA-N
XLogP7.01
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 18341208) is (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NCOc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is NLFQKIRTPZJYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-21-7-8-23(3)30(17-21)44-20-37-27-18-26(9-10-29(27)40-11-13-43-14-12-40)33-38-34-31(28(36-6)19-41(34)39-33)35(42)45-32-24(4)15-22(2)16-25(32)5/h7-10,17-19,22,24-25,32,37H,11-16,20H2,1-5H3,(H,38,39).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 610.76 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 18341208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).