tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate

C31H35N7O4 — CID 68784056

IUPACtert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1
InChIInChI=1S/C31H35N7O4/c1-31(2,3)42-30(41)33-13-11-25(39)37-14-16-38(17-15-37)27-23(21-8-5-4-6-9-21)19-34-28-26(27)24(20-35-28)36-29(40)22-10-7-12-32-18-22/h4-10,12,18-20H,11,13-17H2,1-3H3,(H,33,41)(H,34,35)(H,36,40)
InChIKeyQLWDUWFAOSLGEA-UHFFFAOYSA-N
MW569.67 g/mol
LogP4.44
Rot. Bonds7

About tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate (PubChem CID 68784056) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate
PubChem CID68784056
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC Nametert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1
InChIInChI=1S/C31H35N7O4/c1-31(2,3)42-30(41)33-13-11-25(39)37-14-16-38(17-15-37)27-23(21-8-5-4-6-9-21)19-34-28-26(27)24(20-35-28)36-29(40)22-10-7-12-32-18-22/h4-10,12,18-20H,11,13-17H2,1-3H3,(H,33,41)(H,34,35)(H,36,40)
InChIKeyQLWDUWFAOSLGEA-UHFFFAOYSA-N
XLogP4.44
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate (CID 68784056) is tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate?
The InChIKey is QLWDUWFAOSLGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-31(2,3)42-30(41)33-13-11-25(39)37-14-16-38(17-15-37)27-23(21-8-5-4-6-9-21)19-34-28-26(27)24(20-35-28)36-29(40)22-10-7-12-32-18-22/h4-10,12,18-20H,11,13-17H2,1-3H3,(H,33,41)(H,34,35)(H,36,40).
What are the key properties of tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate has a molecular weight of 569.67 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[4-[5-phenyl-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 68784056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).