benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H28N6O3 — CID 135387790

IUPACbenzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)n1
InChIInChI=1S/C28H28N6O3/c1-19(2)34-18-29-32-26(34)24-9-6-10-25(30-24)31-27(35)22-12-11-21-13-14-33(16-23(21)15-22)28(36)37-17-20-7-4-3-5-8-20/h3-12,15,18-19H,13-14,16-17H2,1-2H3,(H,30,31,35)
InChIKeyMJEZZZLQHALWSL-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.87
Rot. Bonds6

About benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135387790) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135387790
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Namebenzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)n1
InChIInChI=1S/C28H28N6O3/c1-19(2)34-18-29-32-26(34)24-9-6-10-25(30-24)31-27(35)22-12-11-21-13-14-33(16-23(21)15-22)28(36)37-17-20-7-4-3-5-8-20/h3-12,15,18-19H,13-14,16-17H2,1-2H3,(H,30,31,35)
InChIKeyMJEZZZLQHALWSL-UHFFFAOYSA-N
XLogP4.87
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135387790) is benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)n1.
What is the InChIKey of benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MJEZZZLQHALWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-19(2)34-18-29-32-26(34)24-9-6-10-25(30-24)31-27(35)22-12-11-21-13-14-33(16-23(21)15-22)28(36)37-17-20-7-4-3-5-8-20/h3-12,15,18-19H,13-14,16-17H2,1-2H3,(H,30,31,35).
What are the key properties of benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135387790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).