[7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C29H37N5O3 — CID 23516515

IUPAC[7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3cc(C)c(C)cc3C)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C29H37N5O3/c1-17-8-7-9-18(2)22(17)16-24-25(30-6)28(37-29(35)33-10-12-36-13-11-33)34-27(24)31-26(32-34)23-15-20(4)19(3)14-21(23)5/h14-15,17-18,22H,7-13,16H2,1-5H3,(H,31,32)
InChIKeyQTXXLKAXHMFQTG-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.25
Rot. Bonds4

About [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 23516515) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID23516515
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name[7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3cc(C)c(C)cc3C)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C29H37N5O3/c1-17-8-7-9-18(2)22(17)16-24-25(30-6)28(37-29(35)33-10-12-36-13-11-33)34-27(24)31-26(32-34)23-15-20(4)19(3)14-21(23)5/h14-15,17-18,22H,7-13,16H2,1-5H3,(H,31,32)
InChIKeyQTXXLKAXHMFQTG-UHFFFAOYSA-N
XLogP6.25
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 23516515) is [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3cc(C)c(C)cc3C)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is QTXXLKAXHMFQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-17-8-7-9-18(2)22(17)16-24-25(30-6)28(37-29(35)33-10-12-36-13-11-33)34-27(24)31-26(32-34)23-15-20(4)19(3)14-21(23)5/h14-15,17-18,22H,7-13,16H2,1-5H3,(H,31,32).
What are the key properties of [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 503.65 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-2-(2,4,5-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 23516515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).