benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

C26H25N7O3 — CID 135387671

IUPACbenzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cn2)CN(C(=O)OCc2ccccc2)C3)n1
InChIInChI=1S/C26H25N7O3/c1-17(2)33-16-28-31-24(33)21-9-6-10-23(29-21)30-25(34)22-11-19-13-32(14-20(19)12-27-22)26(35)36-15-18-7-4-3-5-8-18/h3-12,16-17H,13-15H2,1-2H3,(H,29,30,34)
InChIKeyVMSDMYDVUKLJLH-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.22
Rot. Bonds6

About benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 135387671) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID135387671
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Namebenzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cn2)CN(C(=O)OCc2ccccc2)C3)n1
InChIInChI=1S/C26H25N7O3/c1-17(2)33-16-28-31-24(33)21-9-6-10-23(29-21)30-25(34)22-11-19-13-32(14-20(19)12-27-22)26(35)36-15-18-7-4-3-5-8-18/h3-12,16-17H,13-15H2,1-2H3,(H,29,30,34)
InChIKeyVMSDMYDVUKLJLH-UHFFFAOYSA-N
XLogP4.22
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 135387671) is benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cn2)CN(C(=O)OCc2ccccc2)C3)n1.
What is the InChIKey of benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is VMSDMYDVUKLJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-17(2)33-16-28-31-24(33)21-9-6-10-23(29-21)30-25(34)22-11-19-13-32(14-20(19)12-27-22)26(35)36-15-18-7-4-3-5-8-18/h3-12,16-17H,13-15H2,1-2H3,(H,29,30,34).
What are the key properties of benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 135387671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).