tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate

C39H37N5O3 — CID 140784008

IUPACtert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2ccnc3c2c(-c2nnco2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C39H37N5O3/c1-38(2,3)47-37(45)42-31-21-13-14-27(24-31)32-22-23-40-35-34(32)33(36-43-41-26-46-36)25-44(35)39(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,14-20,22-23,25-26,31H,13,21,24H2,1-3H3,(H,42,45)/t31-/m0/s1
InChIKeyGQIQOIJIMHZFKO-HKBQPEDESA-N
MW623.76 g/mol
LogP8.39
Rot. Bonds7

About tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate (PubChem CID 140784008) has the molecular formula C39H37N5O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate
PubChem CID140784008
Molecular FormulaC39H37N5O3
Molecular Weight623.76 g/mol
Exact Mass623.29
IUPAC Nametert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2ccnc3c2c(-c2nnco2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C39H37N5O3/c1-38(2,3)47-37(45)42-31-21-13-14-27(24-31)32-22-23-40-35-34(32)33(36-43-41-26-46-36)25-44(35)39(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,14-20,22-23,25-26,31H,13,21,24H2,1-3H3,(H,42,45)/t31-/m0/s1
InChIKeyGQIQOIJIMHZFKO-HKBQPEDESA-N
XLogP8.39
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate (CID 140784008) is tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC=C(c2ccnc3c2c(-c2nnco2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate?
The InChIKey is GQIQOIJIMHZFKO-HKBQPEDESA-N. The full InChI is InChI=1S/C39H37N5O3/c1-38(2,3)47-37(45)42-31-21-13-14-27(24-31)32-22-23-40-35-34(32)33(36-43-41-26-46-36)25-44(35)39(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,14-20,22-23,25-26,31H,13,21,24H2,1-3H3,(H,42,45)/t31-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate has a molecular weight of 623.76 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[3-(1,3,4-oxadiazol-2-yl)-1-tritylpyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 140784008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).