tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate

C29H36N4O2 — CID 10162397

IUPACtert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2ccc(-c3n[nH]c4c3Cc3ccccc3-4)cc2)CC1
InChIInChI=1S/C29H36N4O2/c1-29(2,3)35-28(34)33-16-13-20(14-17-33)12-15-30-19-21-8-10-22(11-9-21)26-25-18-23-6-4-5-7-24(23)27(25)32-31-26/h4-11,20,30H,12-19H2,1-3H3,(H,31,32)
InChIKeyYPXYJPVQVUYOQB-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.77
Rot. Bonds6

About tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate (PubChem CID 10162397) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate
PubChem CID10162397
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Nametert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2ccc(-c3n[nH]c4c3Cc3ccccc3-4)cc2)CC1
InChIInChI=1S/C29H36N4O2/c1-29(2,3)35-28(34)33-16-13-20(14-17-33)12-15-30-19-21-8-10-22(11-9-21)26-25-18-23-6-4-5-7-24(23)27(25)32-31-26/h4-11,20,30H,12-19H2,1-3H3,(H,31,32)
InChIKeyYPXYJPVQVUYOQB-UHFFFAOYSA-N
XLogP5.77
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
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tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
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CID 21241620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate (CID 10162397) is tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNCc2ccc(-c3n[nH]c4c3Cc3ccccc3-4)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is YPXYJPVQVUYOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-29(2,3)35-28(34)33-16-13-20(14-17-33)12-15-30-19-21-8-10-22(11-9-21)26-25-18-23-6-4-5-7-24(23)27(25)32-31-26/h4-11,20,30H,12-19H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]methylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10162397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).