formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C36H39ClN6O6 — CID 91140327

IUPACformaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESC=O.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(CC(=O)OCC)C(=O)CC)cc1Cl
InChIInChI=1S/C35H37ClN6O5.CH2O/c1-7-27(43)41(19-28(44)46-8-2)24-14-15-26(25(36)18-24)38-34-30(37-6)29(35(45)47-31-21(4)16-20(3)17-22(31)5)33-39-32(40-42(33)34)23-12-10-9-11-13-23;1-2/h9-15,18,20-22,31H,7-8,16-17,19H2,1-5H3;1H2/b38-34+;
InChIKeyUYADOKGTQOLXKV-XPVOFEIOSA-N
MW687.20 g/mol
LogP6.56
Rot. Bonds9

About formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91140327) has the molecular formula C36H39ClN6O6 and a molecular weight of 687.20 g/mol. Its IUPAC name is formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Nameformaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID91140327
Molecular FormulaC36H39ClN6O6
Molecular Weight687.20 g/mol
Exact Mass686.26
IUPAC Nameformaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESC=O.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(CC(=O)OCC)C(=O)CC)cc1Cl
InChIInChI=1S/C35H37ClN6O5.CH2O/c1-7-27(43)41(19-28(44)46-8-2)24-14-15-26(25(36)18-24)38-34-30(37-6)29(35(45)47-31-21(4)16-20(3)17-22(31)5)33-39-32(40-42(33)34)23-12-10-9-11-13-23;1-2/h9-15,18,20-22,31H,7-8,16-17,19H2,1-5H3;1H2/b38-34+;
InChIKeyUYADOKGTQOLXKV-XPVOFEIOSA-N
XLogP6.56
TPSA137.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.20
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91140327) is formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is C=O.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(CC(=O)OCC)C(=O)CC)cc1Cl.
What is the InChIKey of formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is UYADOKGTQOLXKV-XPVOFEIOSA-N. The full InChI is InChI=1S/C35H37ClN6O5.CH2O/c1-7-27(43)41(19-28(44)46-8-2)24-14-15-26(25(36)18-24)38-34-30(37-6)29(35(45)47-31-21(4)16-20(3)17-22(31)5)33-39-32(40-42(33)34)23-12-10-9-11-13-23;1-2/h9-15,18,20-22,31H,7-8,16-17,19H2,1-5H3;1H2/b38-34+;.
What are the key properties of formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 687.20 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91140327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).