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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Related Compounds

1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69098806
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 59324913
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate
CID 24947264
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 174583000

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).