[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone

C22H24N4O — CID 124988569

IUPAC[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Cc3ccc4cnccc4c3)CC2)cn1
InChIInChI=1S/C22H24N4O/c1-16-13-25-21(15-24-16)22(27)26-9-2-3-17(7-10-26)11-18-4-5-20-14-23-8-6-19(20)12-18/h4-6,8,12-15,17H,2-3,7,9-11H2,1H3/t17-/m1/s1
InChIKeyONPPGEODBWOGIE-QGZVFWFLSA-N
MW360.46 g/mol
LogP3.82
Rot. Bonds3

About [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone

[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 124988569) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID124988569
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Cc3ccc4cnccc4c3)CC2)cn1
InChIInChI=1S/C22H24N4O/c1-16-13-25-21(15-24-16)22(27)26-9-2-3-17(7-10-26)11-18-4-5-20-14-23-8-6-19(20)12-18/h4-6,8,12-15,17H,2-3,7,9-11H2,1H3/t17-/m1/s1
InChIKeyONPPGEODBWOGIE-QGZVFWFLSA-N
XLogP3.82
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 110098883
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 125003659
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 110149993
2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 129489418
2-[1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 120950013
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773480
pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
CID 124975155
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
(5-methylpyrazin-2-yl)-[(3S)-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]methanone
CID 95845298
[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone
CID 110112744
(5-methylpyrazin-2-yl)-[3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 175652174

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 124988569) is [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CCC[C@@H](Cc3ccc4cnccc4c3)CC2)cn1.
What is the InChIKey of [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is ONPPGEODBWOGIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N4O/c1-16-13-25-21(15-24-16)22(27)26-9-2-3-17(7-10-26)11-18-4-5-20-14-23-8-6-19(20)12-18/h4-6,8,12-15,17H,2-3,7,9-11H2,1H3/t17-/m1/s1.
What are the key properties of [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone?
[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 360.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 124988569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).