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

C37H45N7O4 — CID 18341212

IUPAC(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(C)=O)CC4)c(NCOc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C37H45N7O4/c1-22-8-9-24(3)32(18-22)47-21-39-29-19-28(10-11-31(29)43-14-12-42(13-15-43)27(6)45)35-40-36-33(30(38-7)20-44(36)41-35)37(46)48-34-25(4)16-23(2)17-26(34)5/h8-11,18-20,23,25-26,34,39H,12-17,21H2,1-6H3,(H,40,41)
InChIKeyPUUUSMJNANZDJB-UHFFFAOYSA-N
MW651.81 g/mol
LogP6.84
Rot. Bonds8

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

(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 18341212) has the molecular formula C37H45N7O4 and a molecular weight of 651.81 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID18341212
Molecular FormulaC37H45N7O4
Molecular Weight651.81 g/mol
Exact Mass651.35
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(C)=O)CC4)c(NCOc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C37H45N7O4/c1-22-8-9-24(3)32(18-22)47-21-39-29-19-28(10-11-31(29)43-14-12-42(13-15-43)27(6)45)35-40-36-33(30(38-7)20-44(36)41-35)37(46)48-34-25(4)16-23(2)17-26(34)5/h8-11,18-20,23,25-26,34,39H,12-17,21H2,1-6H3,(H,40,41)
InChIKeyPUUUSMJNANZDJB-UHFFFAOYSA-N
XLogP6.84
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 56.84
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-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 18341212) is (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(C)=O)CC4)c(NCOc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is PUUUSMJNANZDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O4/c1-22-8-9-24(3)32(18-22)47-21-39-29-19-28(10-11-31(29)43-14-12-42(13-15-43)27(6)45)35-40-36-33(30(38-7)20-44(36)41-35)37(46)48-34-25(4)16-23(2)17-26(34)5/h8-11,18-20,23,25-26,34,39H,12-17,21H2,1-6H3,(H,40,41).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 651.81 g/mol, XLogP of 6.84, 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-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 18341212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).