N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H32N6O5S — CID 155157650

IUPACN-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOCCS(=O)(=O)N1CCc2cc(OC)c(C(=O)Nc3cccc(-c4nnc5n4C(C)(C)CC5)n3)cc2C1
InChIInChI=1S/C26H32N6O5S/c1-26(2)10-8-23-29-30-24(32(23)26)20-6-5-7-22(27-20)28-25(33)19-14-18-16-31(38(34,35)13-12-36-3)11-9-17(18)15-21(19)37-4/h5-7,14-15H,8-13,16H2,1-4H3,(H,27,28,33)
InChIKeyCEVCRCNRXUAAMJ-UHFFFAOYSA-N
MW540.65 g/mol
LogP2.62
Rot. Bonds8

About N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155157650) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID155157650
Molecular FormulaC26H32N6O5S
Molecular Weight540.65 g/mol
Exact Mass540.22
IUPAC NameN-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOCCS(=O)(=O)N1CCc2cc(OC)c(C(=O)Nc3cccc(-c4nnc5n4C(C)(C)CC5)n3)cc2C1
InChIInChI=1S/C26H32N6O5S/c1-26(2)10-8-23-29-30-24(32(23)26)20-6-5-7-22(27-20)28-25(33)19-14-18-16-31(38(34,35)13-12-36-3)11-9-17(18)15-21(19)37-4/h5-7,14-15H,8-13,16H2,1-4H3,(H,27,28,33)
InChIKeyCEVCRCNRXUAAMJ-UHFFFAOYSA-N
XLogP2.62
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155157650) is N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is COCCS(=O)(=O)N1CCc2cc(OC)c(C(=O)Nc3cccc(-c4nnc5n4C(C)(C)CC5)n3)cc2C1.
What is the InChIKey of N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is CEVCRCNRXUAAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-26(2)10-8-23-29-30-24(32(23)26)20-6-5-7-22(27-20)28-25(33)19-14-18-16-31(38(34,35)13-12-36-3)11-9-17(18)15-21(19)37-4/h5-7,14-15H,8-13,16H2,1-4H3,(H,27,28,33).
What are the key properties of N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 540.65 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155157650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).