tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate

C39H42N4O5S — CID 155777180

IUPACtert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(C2=CC=CC(C)(S(=O)(=O)n3ccc4cc(-c5ccc(C6=CN(C(=O)OC(C)(C)C)CCC6)cc5)cnc43)C2)cc1
InChIInChI=1S/C39H42N4O5S/c1-38(2,3)48-37(45)42-21-8-10-33(26-42)28-11-13-29(14-12-28)34-23-31-19-22-43(35(31)40-25-34)49(46,47)39(4)20-7-9-32(24-39)27-15-17-30(18-16-27)36(44)41(5)6/h7,9,11-20,22-23,25-26H,8,10,21,24H2,1-6H3
InChIKeyADZQMWCRKGNAKC-UHFFFAOYSA-N
MW678.86 g/mol
LogP7.76
Rot. Bonds6

About tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155777180) has the molecular formula C39H42N4O5S and a molecular weight of 678.86 g/mol. Its IUPAC name is tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID155777180
Molecular FormulaC39H42N4O5S
Molecular Weight678.86 g/mol
Exact Mass678.29
IUPAC Nametert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(C2=CC=CC(C)(S(=O)(=O)n3ccc4cc(-c5ccc(C6=CN(C(=O)OC(C)(C)C)CCC6)cc5)cnc43)C2)cc1
InChIInChI=1S/C39H42N4O5S/c1-38(2,3)48-37(45)42-21-8-10-33(26-42)28-11-13-29(14-12-28)34-23-31-19-22-43(35(31)40-25-34)49(46,47)39(4)20-7-9-32(24-39)27-15-17-30(18-16-27)36(44)41(5)6/h7,9,11-20,22-23,25-26H,8,10,21,24H2,1-6H3
InChIKeyADZQMWCRKGNAKC-UHFFFAOYSA-N
XLogP7.76
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 155777180) is tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate is CN(C)C(=O)c1ccc(C2=CC=CC(C)(S(=O)(=O)n3ccc4cc(-c5ccc(C6=CN(C(=O)OC(C)(C)C)CCC6)cc5)cnc43)C2)cc1.
What is the InChIKey of tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ADZQMWCRKGNAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O5S/c1-38(2,3)48-37(45)42-21-8-10-33(26-42)28-11-13-29(14-12-28)34-23-31-19-22-43(35(31)40-25-34)49(46,47)39(4)20-7-9-32(24-39)27-15-17-30(18-16-27)36(44)41(5)6/h7,9,11-20,22-23,25-26H,8,10,21,24H2,1-6H3.
What are the key properties of tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 678.86 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155777180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).