tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate

C34H39N3O4 — CID 171797060

IUPACtert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESC=NCCc1ccc(C2(O)C(=O)N(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c3ccccc32)cc1
InChIInChI=1S/C34H39N3O4/c1-33(2,3)41-32(39)36-21-18-27(19-22-36)26-13-9-25(10-14-26)23-37-30-8-6-5-7-29(30)34(40,31(37)38)28-15-11-24(12-16-28)17-20-35-4/h5-16,27,40H,4,17-23H2,1-3H3
InChIKeyOVAWUUFXSSMMKB-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate (PubChem CID 171797060) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate
PubChem CID171797060
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Nametert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESC=NCCc1ccc(C2(O)C(=O)N(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c3ccccc32)cc1
InChIInChI=1S/C34H39N3O4/c1-33(2,3)41-32(39)36-21-18-27(19-22-36)26-13-9-25(10-14-26)23-37-30-8-6-5-7-29(30)34(40,31(37)38)28-15-11-24(12-16-28)17-20-35-4/h5-16,27,40H,4,17-23H2,1-3H3
InChIKeyOVAWUUFXSSMMKB-UHFFFAOYSA-N
XLogP5.83
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
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tert-butyl 4-[4-(3-fluoro-2,6-dioxopiperidin-3-yl)phenyl]piperidine-1-carboxylate
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tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
CID 22179851
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CID 58041388
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CID 174543785
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl 4-(1-benzyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
CID 155667424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate (CID 171797060) is tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate is C=NCCc1ccc(C2(O)C(=O)N(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is OVAWUUFXSSMMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-33(2,3)41-32(39)36-21-18-27(19-22-36)26-13-9-25(10-14-26)23-37-30-8-6-5-7-29(30)34(40,31(37)38)28-15-11-24(12-16-28)17-20-35-4/h5-16,27,40H,4,17-23H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 171797060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).