benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

C27H26N6O3 — CID 135388602

IUPACbenzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)n1
InChIInChI=1S/C27H26N6O3/c1-18(2)33-17-28-31-25(33)23-9-6-10-24(29-23)30-26(34)20-11-12-21-14-32(15-22(21)13-20)27(35)36-16-19-7-4-3-5-8-19/h3-13,17-18H,14-16H2,1-2H3,(H,29,30,34)
InChIKeyPBIWMXGVCQCLOW-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.83
Rot. Bonds6

About benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 135388602) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID135388602
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Namebenzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)n1
InChIInChI=1S/C27H26N6O3/c1-18(2)33-17-28-31-25(33)23-9-6-10-24(29-23)30-26(34)20-11-12-21-14-32(15-22(21)13-20)27(35)36-16-19-7-4-3-5-8-19/h3-13,17-18H,14-16H2,1-2H3,(H,29,30,34)
InChIKeyPBIWMXGVCQCLOW-UHFFFAOYSA-N
XLogP4.83
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (CID 135388602) is benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)n1.
What is the InChIKey of benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PBIWMXGVCQCLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-18(2)33-17-28-31-25(33)23-9-6-10-24(29-23)30-26(34)20-11-12-21-14-32(15-22(21)13-20)27(35)36-16-19-7-4-3-5-8-19/h3-13,17-18H,14-16H2,1-2H3,(H,29,30,34).
What are the key properties of benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 135388602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).