N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C44H44F3N7O6S3 — CID 90000210

IUPACN-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2CCCc2ccccc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C44H44F3N7O6S3/c1-53(2)25-10-24-48-36-21-20-32(27-38(36)62(57,58)44(45,46)47)63(59,60)52-42(56)40-31(15-8-13-29-11-4-3-5-12-29)19-22-39(50-40)54-26-23-30-14-9-16-33(34(30)28-54)41(55)51-43-49-35-17-6-7-18-37(35)61-43/h3-7,9,11-12,14,16-22,27,48H,8,10,13,15,23-26,28H2,1-2H3,(H,52,56)(H,49,51,55)
InChIKeyVWFWTVRQZACHLI-UHFFFAOYSA-N
MW920.07 g/mol
LogP7.46
Rot. Bonds16

About N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 90000210) has the molecular formula C44H44F3N7O6S3 and a molecular weight of 920.07 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID90000210
Molecular FormulaC44H44F3N7O6S3
Molecular Weight920.07 g/mol
Exact Mass919.25
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2CCCc2ccccc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C44H44F3N7O6S3/c1-53(2)25-10-24-48-36-21-20-32(27-38(36)62(57,58)44(45,46)47)63(59,60)52-42(56)40-31(15-8-13-29-11-4-3-5-12-29)19-22-39(50-40)54-26-23-30-14-9-16-33(34(30)28-54)41(55)51-43-49-35-17-6-7-18-37(35)61-43/h3-7,9,11-12,14,16-22,27,48H,8,10,13,15,23-26,28H2,1-2H3,(H,52,56)(H,49,51,55)
InChIKeyVWFWTVRQZACHLI-UHFFFAOYSA-N
XLogP7.46
TPSA170.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.07
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-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-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 90000210) is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2CCCc2ccccc2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is VWFWTVRQZACHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F3N7O6S3/c1-53(2)25-10-24-48-36-21-20-32(27-38(36)62(57,58)44(45,46)47)63(59,60)52-42(56)40-31(15-8-13-29-11-4-3-5-12-29)19-22-39(50-40)54-26-23-30-14-9-16-33(34(30)28-54)41(55)51-43-49-35-17-6-7-18-37(35)61-43/h3-7,9,11-12,14,16-22,27,48H,8,10,13,15,23-26,28H2,1-2H3,(H,52,56)(H,49,51,55).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 920.07 g/mol, XLogP of 7.46, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-5-(3-phenylpropyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 90000210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).