methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate

C31H41N5O4 — CID 20820840

IUPACmethyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1CN(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C31H41N5O4/c1-18-9-19(2)13-23(12-18)30-33-31-25(14-24-21(4)10-20(3)11-22(24)5)29(32-6)26(36(31)34-30)15-35(16-27(37)39-7)17-28(38)40-8/h9,12-13,20-22,24H,10-11,14-17H2,1-5,7-8H3,(H,33,34)
InChIKeyPQRKGIYCDFXMQY-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.51
Rot. Bonds9

About methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 20820840) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID20820840
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC Namemethyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1CN(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C31H41N5O4/c1-18-9-19(2)13-23(12-18)30-33-31-25(14-24-21(4)10-20(3)11-22(24)5)29(32-6)26(36(31)34-30)15-35(16-27(37)39-7)17-28(38)40-8/h9,12-13,20-22,24H,10-11,14-17H2,1-5,7-8H3,(H,33,34)
InChIKeyPQRKGIYCDFXMQY-UHFFFAOYSA-N
XLogP5.51
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 20820840) is methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1CN(CC(=O)OC)CC(=O)OC.
What is the InChIKey of methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is PQRKGIYCDFXMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-18-9-19(2)13-23(12-18)30-33-31-25(14-24-21(4)10-20(3)11-22(24)5)29(32-6)26(36(31)34-30)15-35(16-27(37)39-7)17-28(38)40-8/h9,12-13,20-22,24H,10-11,14-17H2,1-5,7-8H3,(H,33,34).
What are the key properties of methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 547.70 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 20820840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).