(2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C32H39N7O7 — CID 18341211

IUPAC(2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(=O)CCC(=O)OCC)CC4)c([N+](=O)[O-])c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C32H39N7O7/c1-6-45-27(41)10-9-26(40)37-13-11-36(12-14-37)24-8-7-22(17-25(24)39(43)44)30-34-31-28(23(33-5)18-38(31)35-30)32(42)46-29-20(3)15-19(2)16-21(29)4/h7-8,17-21,29H,6,9-16H2,1-4H3,(H,34,35)
InChIKeyYKLLIBYHPQZQSO-UHFFFAOYSA-N
MW633.71 g/mol
LogP5.01
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 18341211) has the molecular formula C32H39N7O7 and a molecular weight of 633.71 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID18341211
Molecular FormulaC32H39N7O7
Molecular Weight633.71 g/mol
Exact Mass633.29
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(=O)CCC(=O)OCC)CC4)c([N+](=O)[O-])c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C32H39N7O7/c1-6-45-27(41)10-9-26(40)37-13-11-36(12-14-37)24-8-7-22(17-25(24)39(43)44)30-34-31-28(23(33-5)18-38(31)35-30)32(42)46-29-20(3)15-19(2)16-21(29)4/h7-8,17-21,29H,6,9-16H2,1-4H3,(H,34,35)
InChIKeyYKLLIBYHPQZQSO-UHFFFAOYSA-N
XLogP5.01
TPSA156.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 18341211) is (2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-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-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(=O)CCC(=O)OCC)CC4)c([N+](=O)[O-])c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is YKLLIBYHPQZQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O7/c1-6-45-27(41)10-9-26(40)37-13-11-36(12-14-37)24-8-7-22(17-25(24)39(43)44)30-34-31-28(23(33-5)18-38(31)35-30)32(42)46-29-20(3)15-19(2)16-21(29)4/h7-8,17-21,29H,6,9-16H2,1-4H3,(H,34,35).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 633.71 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]-3-nitrophenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 18341211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).