tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate

C43H63N5O5 — CID 156781621

IUPACtert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C43H63N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-38(50)48(35-20-19-26-47(30-35)41(52)53-42(2,3)4)31-37(49)45-34-24-23-32-28-43(29-33(32)27-34)36-21-18-25-44-39(36)46-40(43)51/h18,21,23-25,27,35H,5-17,19-20,22,26,28-31H2,1-4H3,(H,45,49)(H,44,46,51)
InChIKeyNGIHANSHXYAKSZ-UHFFFAOYSA-N
MW730.01 g/mol
LogP8.72
Rot. Bonds18

About tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate

tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate (PubChem CID 156781621) has the molecular formula C43H63N5O5 and a molecular weight of 730.01 g/mol. Its IUPAC name is tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate
PubChem CID156781621
Molecular FormulaC43H63N5O5
Molecular Weight730.01 g/mol
Exact Mass729.48
IUPAC Nametert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C43H63N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-38(50)48(35-20-19-26-47(30-35)41(52)53-42(2,3)4)31-37(49)45-34-24-23-32-28-43(29-33(32)27-34)36-21-18-25-44-39(36)46-40(43)51/h18,21,23-25,27,35H,5-17,19-20,22,26,28-31H2,1-4H3,(H,45,49)(H,44,46,51)
InChIKeyNGIHANSHXYAKSZ-UHFFFAOYSA-N
XLogP8.72
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.01
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate (CID 156781621) is tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate is CCCCCCCCCCCCCCCC(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate?
The InChIKey is NGIHANSHXYAKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-38(50)48(35-20-19-26-47(30-35)41(52)53-42(2,3)4)31-37(49)45-34-24-23-32-28-43(29-33(32)27-34)36-21-18-25-44-39(36)46-40(43)51/h18,21,23-25,27,35H,5-17,19-20,22,26,28-31H2,1-4H3,(H,45,49)(H,44,46,51).
What are the key properties of tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate has a molecular weight of 730.01 g/mol, XLogP of 8.72, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156781621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).