[(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone

C21H25N5O — CID 124974586

IUPAC[(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCN1CCN(C(=O)c2cn(C)cn2)C[C@@H](Cc2cncc3ccccc23)C1
InChIInChI=1S/C21H25N5O/c1-24-7-8-26(21(27)20-14-25(2)15-23-20)13-16(12-24)9-18-11-22-10-17-5-3-4-6-19(17)18/h3-6,10-11,14-16H,7-9,12-13H2,1-2H3/t16-/m0/s1
InChIKeyKRSGFPITHKZTDT-INIZCTEOSA-N
MW363.47 g/mol
LogP2.21
Rot. Bonds3

About [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone

[(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 124974586) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID124974586
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name[(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCN1CCN(C(=O)c2cn(C)cn2)C[C@@H](Cc2cncc3ccccc23)C1
InChIInChI=1S/C21H25N5O/c1-24-7-8-26(21(27)20-14-25(2)15-23-20)13-16(12-24)9-18-11-22-10-17-5-3-4-6-19(17)18/h3-6,10-11,14-16H,7-9,12-13H2,1-2H3/t16-/m0/s1
InChIKeyKRSGFPITHKZTDT-INIZCTEOSA-N
XLogP2.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone with MolForge

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Related Compounds

[3-(isoquinolin-4-ylmethyl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 118740162
(1-methylimidazol-4-yl)-[3-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 110098868
(1-methylimidazol-4-yl)-[(3S)-3-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 125020810
5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole
CID 110132087
(1-methylimidazol-4-yl)-[(3R)-3-(3-phenylpropyl)piperidin-1-yl]methanone
CID 124614457
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149173
(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 110098870
2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone
CID 124959831
(3-chloro-4-methylpiperidin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 107975437
2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078238
[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 110150505
(1-methylimidazol-4-yl)-pyrrolidin-1-ylmethanone
CID 20703282

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone (CID 124974586) is [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone is CN1CCN(C(=O)c2cn(C)cn2)C[C@@H](Cc2cncc3ccccc23)C1.
What is the InChIKey of [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is KRSGFPITHKZTDT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O/c1-24-7-8-26(21(27)20-14-25(2)15-23-20)13-16(12-24)9-18-11-22-10-17-5-3-4-6-19(17)18/h3-6,10-11,14-16H,7-9,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone?
[(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone has a molecular weight of 363.47 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 124974586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).