tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate

C41H44N8O5S — CID 135145732

IUPACtert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4ncc(N)c(NC5CCC(NC(=O)OC(C)(C)C)CC5)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1
InChIInChI=1S/C41H44N8O5S/c1-25-7-14-31(15-8-25)55(52,53)49-24-34(32-19-28(22-45-38(32)49)39(50)46-21-26-6-5-17-43-20-26)27-9-16-36-33(18-27)37(35(42)23-44-36)47-29-10-12-30(13-11-29)48-40(51)54-41(2,3)4/h5-9,14-20,22-24,29-30H,10-13,21,42H2,1-4H3,(H,44,47)(H,46,50)(H,48,51)
InChIKeyHLTUTABWTSRFSI-UHFFFAOYSA-N
MW760.92 g/mol
LogP6.95
Rot. Bonds9

About tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 135145732) has the molecular formula C41H44N8O5S and a molecular weight of 760.92 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate
PubChem CID135145732
Molecular FormulaC41H44N8O5S
Molecular Weight760.92 g/mol
Exact Mass760.32
IUPAC Nametert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4ncc(N)c(NC5CCC(NC(=O)OC(C)(C)C)CC5)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1
InChIInChI=1S/C41H44N8O5S/c1-25-7-14-31(15-8-25)55(52,53)49-24-34(32-19-28(22-45-38(32)49)39(50)46-21-26-6-5-17-43-20-26)27-9-16-36-33(18-27)37(35(42)23-44-36)47-29-10-12-30(13-11-29)48-40(51)54-41(2,3)4/h5-9,14-20,22-24,29-30H,10-13,21,42H2,1-4H3,(H,44,47)(H,46,50)(H,48,51)
InChIKeyHLTUTABWTSRFSI-UHFFFAOYSA-N
XLogP6.95
TPSA183.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate (CID 135145732) is tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4ncc(N)c(NC5CCC(NC(=O)OC(C)(C)C)CC5)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1.
What is the InChIKey of tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is HLTUTABWTSRFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N8O5S/c1-25-7-14-31(15-8-25)55(52,53)49-24-34(32-19-28(22-45-38(32)49)39(50)46-21-26-6-5-17-43-20-26)27-9-16-36-33(18-27)37(35(42)23-44-36)47-29-10-12-30(13-11-29)48-40(51)54-41(2,3)4/h5-9,14-20,22-24,29-30H,10-13,21,42H2,1-4H3,(H,44,47)(H,46,50)(H,48,51).
What are the key properties of tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 760.92 g/mol, XLogP of 6.95, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 135145732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).