tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate

C23H33N3O2 — CID 58080876

IUPACtert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCCCN1Cc1ccc2cnccc2c1
InChIInChI=1S/C23H33N3O2/c1-18-16-26(22(27)28-23(2,3)4)13-7-5-6-12-25(18)17-19-8-9-21-15-24-11-10-20(21)14-19/h8-11,14-15,18H,5-7,12-13,16-17H2,1-4H3/t18-/m1/s1
InChIKeyUZYDBVNLWODNAV-GOSISDBHSA-N
MW383.54 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate

tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate (PubChem CID 58080876) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate
PubChem CID58080876
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Nametert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCCCN1Cc1ccc2cnccc2c1
InChIInChI=1S/C23H33N3O2/c1-18-16-26(22(27)28-23(2,3)4)13-7-5-6-12-25(18)17-19-8-9-21-15-24-11-10-20(21)14-19/h8-11,14-15,18H,5-7,12-13,16-17H2,1-4H3/t18-/m1/s1
InChIKeyUZYDBVNLWODNAV-GOSISDBHSA-N
XLogP4.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate
CID 58080805
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58080852
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 87247322
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate (CID 58080876) is tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCCCCN1Cc1ccc2cnccc2c1.
What is the InChIKey of tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate?
The InChIKey is UZYDBVNLWODNAV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-18-16-26(22(27)28-23(2,3)4)13-7-5-6-12-25(18)17-19-8-9-21-15-24-11-10-20(21)14-19/h8-11,14-15,18H,5-7,12-13,16-17H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate?
tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate has a molecular weight of 383.54 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate is sourced from PubChem (CID 58080876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).