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

C37H45N5O4 — CID 20682002

IUPAC[2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Cc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C37H45N5O4/c1-22-8-9-24(3)28(18-22)20-29-19-27(10-11-32(29)44-7)34-39-35-31(21-30-25(4)16-23(2)17-26(30)5)33(38-6)36(42(35)40-34)46-37(43)41-12-14-45-15-13-41/h8-11,18-19,23,25-26,30H,12-17,20-21H2,1-5,7H3,(H,39,40)
InChIKeyONUFFHGOAXNBDI-UHFFFAOYSA-N
MW623.80 g/mol
LogP7.79
Rot. Bonds7

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

[2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20682002) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is [2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20682002
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC Name[2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Cc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C37H45N5O4/c1-22-8-9-24(3)28(18-22)20-29-19-27(10-11-32(29)44-7)34-39-35-31(21-30-25(4)16-23(2)17-26(30)5)33(38-6)36(42(35)40-34)46-37(43)41-12-14-45-15-13-41/h8-11,18-19,23,25-26,30H,12-17,20-21H2,1-5,7H3,(H,39,40)
InChIKeyONUFFHGOAXNBDI-UHFFFAOYSA-N
XLogP7.79
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20682002) is [2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Cc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is ONUFFHGOAXNBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-22-8-9-24(3)28(18-22)20-29-19-27(10-11-32(29)44-7)34-39-35-31(21-30-25(4)16-23(2)17-26(30)5)33(38-6)36(42(35)40-34)46-37(43)41-12-14-45-15-13-41/h8-11,18-19,23,25-26,30H,12-17,20-21H2,1-5,7H3,(H,39,40).
What are the key properties of [2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 623.80 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2,5-dimethylphenyl)methyl]-4-methoxyphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20682002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).