tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate

C34H42N4O3 — CID 54434533

IUPACtert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C=CC(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1
InChIInChI=1S/C34H42N4O3/c1-34(2,3)41-33(40)29-16-17-30(36-26-29)18-19-31(39)35-20-10-11-21-37-22-24-38(25-23-37)32(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-19,26,32H,10-11,20-25H2,1-3H3,(H,35,39)
InChIKeyWJURILHAMQPFFZ-UHFFFAOYSA-N
MW554.74 g/mol
LogP5.35
Rot. Bonds11

About tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate

tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate (PubChem CID 54434533) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate
PubChem CID54434533
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Nametert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C=CC(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1
InChIInChI=1S/C34H42N4O3/c1-34(2,3)41-33(40)29-16-17-30(36-26-29)18-19-31(39)35-20-10-11-21-37-22-24-38(25-23-37)32(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-19,26,32H,10-11,20-25H2,1-3H3,(H,35,39)
InChIKeyWJURILHAMQPFFZ-UHFFFAOYSA-N
XLogP5.35
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate (CID 54434533) is tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(C=CC(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1.
What is the InChIKey of tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate?
The InChIKey is WJURILHAMQPFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-34(2,3)41-33(40)29-16-17-30(36-26-29)18-19-31(39)35-20-10-11-21-37-22-24-38(25-23-37)32(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-19,26,32H,10-11,20-25H2,1-3H3,(H,35,39).
What are the key properties of tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate?
tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate has a molecular weight of 554.74 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 54434533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).