[5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate

C31H37N5O8 — CID 20756385

IUPAC[5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2C(C)CC(C)CC2C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1OC(=O)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C31H37N5O8/c1-16-9-17(2)13-21(12-16)27-33-28-26(43-30(39)24-19(4)10-18(3)11-20(24)5)25(32-6)29(36(28)34-27)44-31(40)35(14-22(37)41-7)15-23(38)42-8/h9,12-13,18-20,24H,10-11,14-15H2,1-5,7-8H3,(H,33,34)
InChIKeyWJKHIDPZSBFEJC-UHFFFAOYSA-N
MW607.66 g/mol
LogP4.87
Rot. Bonds8

About [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate

[5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate (PubChem CID 20756385) has the molecular formula C31H37N5O8 and a molecular weight of 607.66 g/mol. Its IUPAC name is [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate
PubChem CID20756385
Molecular FormulaC31H37N5O8
Molecular Weight607.66 g/mol
Exact Mass607.26
IUPAC Name[5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2C(C)CC(C)CC2C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1OC(=O)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C31H37N5O8/c1-16-9-17(2)13-21(12-16)27-33-28-26(43-30(39)24-19(4)10-18(3)11-20(24)5)25(32-6)29(36(28)34-27)44-31(40)35(14-22(37)41-7)15-23(38)42-8/h9,12-13,18-20,24H,10-11,14-15H2,1-5,7-8H3,(H,33,34)
InChIKeyWJKHIDPZSBFEJC-UHFFFAOYSA-N
XLogP4.87
TPSA145.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate?
The IUPAC name of [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate (CID 20756385) is [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate is [C-]#[N+]c1c(OC(=O)C2C(C)CC(C)CC2C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1OC(=O)N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate?
The InChIKey is WJKHIDPZSBFEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O8/c1-16-9-17(2)13-21(12-16)27-33-28-26(43-30(39)24-19(4)10-18(3)11-20(24)5)25(32-6)29(36(28)34-27)44-31(40)35(14-22(37)41-7)15-23(38)42-8/h9,12-13,18-20,24H,10-11,14-15H2,1-5,7-8H3,(H,33,34).
What are the key properties of [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate?
[5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate has a molecular weight of 607.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] 2,4,6-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 20756385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).