(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate

C34H41N5O3 — CID 20738864

IUPAC(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate
SMILESCCN(CC)c1ccc(/N=C2/C(c3ccccc3)=C(C(=O)OC3C(C)CC(C)CC3C)c3nc(=O)c(C)nn32)c(C)c1
InChIInChI=1S/C34H41N5O3/c1-8-38(9-2)26-15-16-27(21(4)19-26)35-31-28(25-13-11-10-12-14-25)29(32-36-33(40)24(7)37-39(31)32)34(41)42-30-22(5)17-20(3)18-23(30)6/h10-16,19-20,22-23,30H,8-9,17-18H2,1-7H3/b35-31-
InChIKeyKMSJRUAGMDSMCW-LLZINOMRSA-N
MW567.73 g/mol
LogP6.22
Rot. Bonds7

About (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate

(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate (PubChem CID 20738864) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate
PubChem CID20738864
Molecular FormulaC34H41N5O3
Molecular Weight567.73 g/mol
Exact Mass567.32
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate
SMILESCCN(CC)c1ccc(/N=C2/C(c3ccccc3)=C(C(=O)OC3C(C)CC(C)CC3C)c3nc(=O)c(C)nn32)c(C)c1
InChIInChI=1S/C34H41N5O3/c1-8-38(9-2)26-15-16-27(21(4)19-26)35-31-28(25-13-11-10-12-14-25)29(32-36-33(40)24(7)37-39(31)32)34(41)42-30-22(5)17-20(3)18-23(30)6/h10-16,19-20,22-23,30H,8-9,17-18H2,1-7H3/b35-31-
InChIKeyKMSJRUAGMDSMCW-LLZINOMRSA-N
XLogP6.22
TPSA89.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate (CID 20738864) is (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate is CCN(CC)c1ccc(/N=C2/C(c3ccccc3)=C(C(=O)OC3C(C)CC(C)CC3C)c3nc(=O)c(C)nn32)c(C)c1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate?
The InChIKey is KMSJRUAGMDSMCW-LLZINOMRSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-8-38(9-2)26-15-16-27(21(4)19-26)35-31-28(25-13-11-10-12-14-25)29(32-36-33(40)24(7)37-39(31)32)34(41)42-30-22(5)17-20(3)18-23(30)6/h10-16,19-20,22-23,30H,8-9,17-18H2,1-7H3/b35-31-.
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-[4-(diethylamino)-2-methylphenyl]imino-3-methyl-2-oxo-7-phenylpyrrolo[1,2-b][1,2,4]triazine-8-carboxylate is sourced from PubChem (CID 20738864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).