tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate

C28H39N3O2 — CID 142790709

IUPACtert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC1(CC)CCCc2cc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccc21
InChIInChI=1S/C28H39N3O2/c1-6-28(7-2)15-9-10-21-20-22(13-14-23(21)28)24-11-8-12-25(29-24)30-16-18-31(19-17-30)26(32)33-27(3,4)5/h8,11-14,20H,6-7,9-10,15-19H2,1-5H3
InChIKeyRMDDNRVDFPUXLX-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 142790709) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID142790709
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Nametert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC1(CC)CCCc2cc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccc21
InChIInChI=1S/C28H39N3O2/c1-6-28(7-2)15-9-10-21-20-22(13-14-23(21)28)24-11-8-12-25(29-24)30-16-18-31(19-17-30)26(32)33-27(3,4)5/h8,11-14,20H,6-7,9-10,15-19H2,1-5H3
InChIKeyRMDDNRVDFPUXLX-UHFFFAOYSA-N
XLogP6.20
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-(4-Methyl-piperazin-1-yl)-5,6-dihydro-benzo[h]quinoline
CID 10612720
6-Methyl-3-(2-methylphenyl)-1-(4-methylpiperazin-1-yl)isoquinoline
CID 44360628
6-Methyl-3-(4-methylphenyl)-1-(4-methylpiperazin-1-yl)isoquinoline
CID 44360629
Tert-butyl 4-(5,6-diphenylpyrazin-2-yl)piperazine-1-carboxylate
CID 162718207
tert-Butyl 7-methyl-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate
CID 17750173
1-[6-(3,4-Dimethylphenyl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 172434360
tert-butyl N-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]methyl]carbamate
CID 172436388
4-[6-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-2-pyridinyl]-1-Piperazinepropanol
CID 53250711
Tert-butyl 4-[6-(1,2-dihydroacenaphthylen-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 16059047
tert-butyl 7-ethenyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 16126628
2-Methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate
CID 15950150
Tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 58286970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 142790709) is tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate is CCC1(CC)CCCc2cc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccc21.
What is the InChIKey of tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is RMDDNRVDFPUXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-6-28(7-2)15-9-10-21-20-22(13-14-23(21)28)24-11-8-12-25(29-24)30-16-18-31(19-17-30)26(32)33-27(3,4)5/h8,11-14,20H,6-7,9-10,15-19H2,1-5H3.
What are the key properties of tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 449.64 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(5,5-diethyl-7,8-dihydro-6H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 142790709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).