tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate

C26H31N3O2 — CID 24948577

IUPACtert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc3cnccc23)CC1Cc1ccccc1
InChIInChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)29-15-14-28(19-23(29)16-20-8-5-4-6-9-20)18-22-11-7-10-21-17-27-13-12-24(21)22/h4-13,17,23H,14-16,18-19H2,1-3H3
InChIKeyBDBIXQQDNPKSLE-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.90
Rot. Bonds4

About tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate

tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate (PubChem CID 24948577) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate
PubChem CID24948577
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Nametert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc3cnccc23)CC1Cc1ccccc1
InChIInChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)29-15-14-28(19-23(29)16-20-8-5-4-6-9-20)18-22-11-7-10-21-17-27-13-12-24(21)22/h4-13,17,23H,14-16,18-19H2,1-3H3
InChIKeyBDBIXQQDNPKSLE-UHFFFAOYSA-N
XLogP4.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate (CID 24948577) is tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc3cnccc23)CC1Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate?
The InChIKey is BDBIXQQDNPKSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)29-15-14-28(19-23(29)16-20-8-5-4-6-9-20)18-22-11-7-10-21-17-27-13-12-24(21)22/h4-13,17,23H,14-16,18-19H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate?
tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 24948577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).