N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C39H45N7O5S2 — CID 89498260

IUPACN-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)NS(C)(=O)=O)c2C)CCCCCC1
InChIInChI=1S/C39H45N7O5S2/c1-26-30(23-40-46(26)25-39(20-22-51-2)18-8-4-5-9-19-39)28-15-16-34(42-35(28)37(48)44-53(3,49)50)45-21-17-27-11-10-12-29(31(27)24-45)36(47)43-38-41-32-13-6-7-14-33(32)52-38/h6-7,10-16,23H,4-5,8-9,17-22,24-25H2,1-3H3,(H,44,48)(H,41,43,47)
InChIKeyXLJBTMOBHNCGBL-UHFFFAOYSA-N
MW755.97 g/mol
LogP6.74
Rot. Bonds11

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 89498260) has the molecular formula C39H45N7O5S2 and a molecular weight of 755.97 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID89498260
Molecular FormulaC39H45N7O5S2
Molecular Weight755.97 g/mol
Exact Mass755.29
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)NS(C)(=O)=O)c2C)CCCCCC1
InChIInChI=1S/C39H45N7O5S2/c1-26-30(23-40-46(26)25-39(20-22-51-2)18-8-4-5-9-19-39)28-15-16-34(42-35(28)37(48)44-53(3,49)50)45-21-17-27-11-10-12-29(31(27)24-45)36(47)43-38-41-32-13-6-7-14-33(32)52-38/h6-7,10-16,23H,4-5,8-9,17-22,24-25H2,1-3H3,(H,44,48)(H,41,43,47)
InChIKeyXLJBTMOBHNCGBL-UHFFFAOYSA-N
XLogP6.74
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.97
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 89498260) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is COCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)NS(C)(=O)=O)c2C)CCCCCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is XLJBTMOBHNCGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N7O5S2/c1-26-30(23-40-46(26)25-39(20-22-51-2)18-8-4-5-9-19-39)28-15-16-34(42-35(28)37(48)44-53(3,49)50)45-21-17-27-11-10-12-29(31(27)24-45)36(47)43-38-41-32-13-6-7-14-33(32)52-38/h6-7,10-16,23H,4-5,8-9,17-22,24-25H2,1-3H3,(H,44,48)(H,41,43,47).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 755.97 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[[1-(2-methoxyethyl)cycloheptyl]methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 89498260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).