tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate

C29H33N3O3 — CID 157242095

IUPACtert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)N1CCC2=C(Cc3ccccc32)C1c1ccc(C#N)cc1
InChIInChI=1S/C29H33N3O3/c1-29(2,3)35-28(34)31-16-7-6-10-26(33)32-17-15-24-23-9-5-4-8-22(23)18-25(24)27(32)21-13-11-20(19-30)12-14-21/h4-5,8-9,11-14,27H,6-7,10,15-18H2,1-3H3,(H,31,34)
InChIKeyRZENRFTUPQDFRE-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.54
Rot. Bonds6

About tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate

tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate (PubChem CID 157242095) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate
PubChem CID157242095
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Nametert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)N1CCC2=C(Cc3ccccc32)C1c1ccc(C#N)cc1
InChIInChI=1S/C29H33N3O3/c1-29(2,3)35-28(34)31-16-7-6-10-26(33)32-17-15-24-23-9-5-4-8-22(23)18-25(24)27(32)21-13-11-20(19-30)12-14-21/h4-5,8-9,11-14,27H,6-7,10,15-18H2,1-3H3,(H,31,34)
InChIKeyRZENRFTUPQDFRE-UHFFFAOYSA-N
XLogP5.54
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate (CID 157242095) is tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)N1CCC2=C(Cc3ccccc32)C1c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate?
The InChIKey is RZENRFTUPQDFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-29(2,3)35-28(34)31-16-7-6-10-26(33)32-17-15-24-23-9-5-4-8-22(23)18-25(24)27(32)21-13-11-20(19-30)12-14-21/h4-5,8-9,11-14,27H,6-7,10,15-18H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate?
tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate has a molecular weight of 471.60 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate is sourced from PubChem (CID 157242095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).