benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

C54H53ClN12O6 — CID 157422807

IUPACbenzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)n1.O=C(Cl)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H26N6O3.C17H14ClNO3.C10H13N5/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;18-16(20)13-6-7-14-9-19(10-15(14)8-13)17(21)22-11-12-4-2-1-3-5-12;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-13,17-18H,14-16H2,1-2H3,(H,29,30,34);1-8H,9-11H2;3-7H,1-2H3,(H2,11,13)
InChIKeyBPPMEQWLGSRSQT-UHFFFAOYSA-N
MW1001.55 g/mol
LogP10.05
Rot. Bonds11

About benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 157422807) has the molecular formula C54H53ClN12O6 and a molecular weight of 1001.55 g/mol. Its IUPAC name is benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Namebenzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
PubChem CID157422807
Molecular FormulaC54H53ClN12O6
Molecular Weight1001.55 g/mol
Exact Mass1000.39
IUPAC Namebenzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)n1.O=C(Cl)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H26N6O3.C17H14ClNO3.C10H13N5/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;18-16(20)13-6-7-14-9-19(10-15(14)8-13)17(21)22-11-12-4-2-1-3-5-12;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-13,17-18H,14-16H2,1-2H3,(H,29,30,34);1-8H,9-11H2;3-7H,1-2H3,(H2,11,13)
InChIKeyBPPMEQWLGSRSQT-UHFFFAOYSA-N
XLogP10.05
TPSA218.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.55
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine with MolForge

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Related Compounds

US10450301, Example 53
CID 135387755
US10450301, Example 67
CID 135387790
US10450301, Example 3
CID 135388602
6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 146559646
methyl 4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 146559663
5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione
CID 146603452
methyl 2-methyl-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 155490006
US10450301, Example 2
CID 145751481
2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171515348
2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171515750
Benzyl 5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]isoindole-2-carboxylate
CID 135388601
methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 146559647

Frequently Asked Questions

What is the IUPAC name of benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The IUPAC name of benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 157422807) is benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.
What is the SMILES notation for benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The canonical SMILES for benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)n1.O=C(Cl)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The InChIKey is BPPMEQWLGSRSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3.C17H14ClNO3.C10H13N5/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;18-16(20)13-6-7-14-9-19(10-15(14)8-13)17(21)22-11-12-4-2-1-3-5-12;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-13,17-18H,14-16H2,1-2H3,(H,29,30,34);1-8H,9-11H2;3-7H,1-2H3,(H2,11,13).
What are the key properties of benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 1001.55 g/mol, XLogP of 10.05, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-carbonochloridoyl-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;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 157422807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).