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

C26H35N3O2 — CID 67247582

IUPACtert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4)n2)CC1
InChIInChI=1S/C26H35N3O2/c1-25(2,3)31-24(30)29-16-14-28(15-17-29)23-10-6-9-22(27-23)20-12-11-19-8-7-13-26(4,5)21(19)18-20/h6,9-12,18H,7-8,13-17H2,1-5H3
InChIKeyPFGNGLUQQXMRPE-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.42
Rot. Bonds2

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

tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67247582) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67247582
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Nametert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4)n2)CC1
InChIInChI=1S/C26H35N3O2/c1-25(2,3)31-24(30)29-16-14-28(15-17-29)23-10-6-9-22(27-23)20-12-11-19-8-7-13-26(4,5)21(19)18-20/h6,9-12,18H,7-8,13-17H2,1-5H3
InChIKeyPFGNGLUQQXMRPE-UHFFFAOYSA-N
XLogP5.42
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 67247582) is tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PFGNGLUQQXMRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-25(2,3)31-24(30)29-16-14-28(15-17-29)23-10-6-9-22(27-23)20-12-11-19-8-7-13-26(4,5)21(19)18-20/h6,9-12,18H,7-8,13-17H2,1-5H3.
What are the key properties of tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 421.59 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67247582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).