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

C22H24N4O — CID 110098883

IUPAC[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCC(Cc3ccc4cnccc4c3)CC2)cn1
InChIInChI=1S/C22H24N4O/c1-16-24-14-21(15-25-16)22(27)26-9-2-3-17(7-10-26)11-18-4-5-20-13-23-8-6-19(20)12-18/h4-6,8,12-15,17H,2-3,7,9-11H2,1H3
InChIKeyIZIFZZQQMMGPIE-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.82
Rot. Bonds3

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

[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone (PubChem CID 110098883) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
PubChem CID110098883
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCC(Cc3ccc4cnccc4c3)CC2)cn1
InChIInChI=1S/C22H24N4O/c1-16-24-14-21(15-25-16)22(27)26-9-2-3-17(7-10-26)11-18-4-5-20-13-23-8-6-19(20)12-18/h4-6,8,12-15,17H,2-3,7,9-11H2,1H3
InChIKeyIZIFZZQQMMGPIE-UHFFFAOYSA-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

[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124988569
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773480
(2-methylpyrimidin-5-yl)-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124966699
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 110149993
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
(2-methylpyrimidin-5-yl)-[(3R)-3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 124961648
[2-(dimethylamino)pyrimidin-5-yl]-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102849
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
(2-methylpyrimidin-5-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124966364
pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
CID 124975155
(2-methylpyrimidin-5-yl)-pyrrolidin-1-ylmethanone
CID 89084134
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 125003659

Frequently Asked Questions

What is the IUPAC name of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone (CID 110098883) is [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2CCCC(Cc3ccc4cnccc4c3)CC2)cn1.
What is the InChIKey of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The InChIKey is IZIFZZQQMMGPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-16-24-14-21(15-25-16)22(27)26-9-2-3-17(7-10-26)11-18-4-5-20-13-23-8-6-19(20)12-18/h4-6,8,12-15,17H,2-3,7,9-11H2,1H3.
What are the key properties of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone?
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-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 [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 110098883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).