6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C40H45N7O6S2 — CID 89498080

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCN2CCS(=O)(=O)CC2)CCCCC1
InChIInChI=1S/C40H45N7O6S2/c1-27-31(24-41-47(27)26-40(15-5-2-6-16-40)53-21-18-45-19-22-55(51,52)23-20-45)29-12-13-35(43-36(29)38(49)50)46-17-14-28-8-7-9-30(32(28)25-46)37(48)44-39-42-33-10-3-4-11-34(33)54-39/h3-4,7-13,24H,2,5-6,14-23,25-26H2,1H3,(H,49,50)(H,42,44,48)
InChIKeyKYWJHTVSQLDUGT-UHFFFAOYSA-N
MW783.98 g/mol
LogP5.83
Rot. Bonds11

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498080) has the molecular formula C40H45N7O6S2 and a molecular weight of 783.98 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498080
Molecular FormulaC40H45N7O6S2
Molecular Weight783.98 g/mol
Exact Mass783.29
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCN2CCS(=O)(=O)CC2)CCCCC1
InChIInChI=1S/C40H45N7O6S2/c1-27-31(24-41-47(27)26-40(15-5-2-6-16-40)53-21-18-45-19-22-55(51,52)23-20-45)29-12-13-35(43-36(29)38(49)50)46-17-14-28-8-7-9-30(32(28)25-46)37(48)44-39-42-33-10-3-4-11-34(33)54-39/h3-4,7-13,24H,2,5-6,14-23,25-26H2,1H3,(H,49,50)(H,42,44,48)
InChIKeyKYWJHTVSQLDUGT-UHFFFAOYSA-N
XLogP5.83
TPSA159.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.98
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498080) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCN2CCS(=O)(=O)CC2)CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is KYWJHTVSQLDUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O6S2/c1-27-31(24-41-47(27)26-40(15-5-2-6-16-40)53-21-18-45-19-22-55(51,52)23-20-45)29-12-13-35(43-36(29)38(49)50)46-17-14-28-8-7-9-30(32(28)25-46)37(48)44-39-42-33-10-3-4-11-34(33)54-39/h3-4,7-13,24H,2,5-6,14-23,25-26H2,1H3,(H,49,50)(H,42,44,48).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 783.98 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).