tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate

C37H56N4O3 — CID 77481042

IUPACtert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCCN2CCN(c3cccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)n3)CC2)COC1(C)C
InChIInChI=1S/C37H56N4O3/c1-34(2,3)44-33(42)41-28(26-43-37(41,8)9)13-10-11-20-39-21-23-40(24-22-39)32-15-12-14-31(38-32)27-16-17-29-30(25-27)36(6,7)19-18-35(29,4)5/h12,14-17,25,28H,10-11,13,18-24,26H2,1-9H3
InChIKeyOXEKRBYFRZKHJS-UHFFFAOYSA-N
MW604.88 g/mol
LogP7.76
Rot. Bonds7

About tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 77481042) has the molecular formula C37H56N4O3 and a molecular weight of 604.88 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate
PubChem CID77481042
Molecular FormulaC37H56N4O3
Molecular Weight604.88 g/mol
Exact Mass604.44
IUPAC Nametert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCCN2CCN(c3cccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)n3)CC2)COC1(C)C
InChIInChI=1S/C37H56N4O3/c1-34(2,3)44-33(42)41-28(26-43-37(41,8)9)13-10-11-20-39-21-23-40(24-22-39)32-15-12-14-31(38-32)27-16-17-29-30(25-27)36(6,7)19-18-35(29,4)5/h12,14-17,25,28H,10-11,13,18-24,26H2,1-9H3
InChIKeyOXEKRBYFRZKHJS-UHFFFAOYSA-N
XLogP7.76
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate (CID 77481042) is tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CCCCN2CCN(c3cccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)n3)CC2)COC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is OXEKRBYFRZKHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N4O3/c1-34(2,3)44-33(42)41-28(26-43-37(41,8)9)13-10-11-20-39-21-23-40(24-22-39)32-15-12-14-31(38-32)27-16-17-29-30(25-27)36(6,7)19-18-35(29,4)5/h12,14-17,25,28H,10-11,13,18-24,26H2,1-9H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 604.88 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 77481042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).