6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

C42H49N7O5S — CID 89498072

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCCN2CCOCC2)CCCCCC1
InChIInChI=1S/C42H49N7O5S/c1-29-33(26-43-49(29)28-42(17-6-2-3-7-18-42)54-23-9-19-47-21-24-53-25-22-47)31-14-15-37(45-38(31)40(51)52)48-20-16-30-10-8-11-32(34(30)27-48)39(50)46-41-44-35-12-4-5-13-36(35)55-41/h4-5,8,10-15,26H,2-3,6-7,9,16-25,27-28H2,1H3,(H,51,52)(H,44,46,50)
InChIKeyYXBZXVKUEAJBAQ-UHFFFAOYSA-N
MW763.97 g/mol
LogP7.21
Rot. Bonds12

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498072) has the molecular formula C42H49N7O5S and a molecular weight of 763.97 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498072
Molecular FormulaC42H49N7O5S
Molecular Weight763.97 g/mol
Exact Mass763.35
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCCN2CCOCC2)CCCCCC1
InChIInChI=1S/C42H49N7O5S/c1-29-33(26-43-49(29)28-42(17-6-2-3-7-18-42)54-23-9-19-47-21-24-53-25-22-47)31-14-15-37(45-38(31)40(51)52)48-20-16-30-10-8-11-32(34(30)27-48)39(50)46-41-44-35-12-4-5-13-36(35)55-41/h4-5,8,10-15,26H,2-3,6-7,9,16-25,27-28H2,1H3,(H,51,52)(H,44,46,50)
InChIKeyYXBZXVKUEAJBAQ-UHFFFAOYSA-N
XLogP7.21
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.97
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-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-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-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-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498072) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-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-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-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-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCCN2CCOCC2)CCCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is YXBZXVKUEAJBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O5S/c1-29-33(26-43-49(29)28-42(17-6-2-3-7-18-42)54-23-9-19-47-21-24-53-25-22-47)31-14-15-37(45-38(31)40(51)52)48-20-16-30-10-8-11-32(34(30)27-48)39(50)46-41-44-35-12-4-5-13-36(35)55-41/h4-5,8,10-15,26H,2-3,6-7,9,16-25,27-28H2,1H3,(H,51,52)(H,44,46,50).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 763.97 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-[5-methyl-1-[[1-(3-morpholin-4-ylpropoxy)cycloheptyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).