[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone

C29H35N3O3 — CID 132773480

IUPAC[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCCN2CCOCC2)c1)N1CCCC(Cc2ccc3cnccc3c2)CC1
InChIInChI=1S/C29H35N3O3/c33-29(26-4-1-5-28(21-26)35-18-15-31-13-16-34-17-14-31)32-11-2-3-23(9-12-32)19-24-6-7-27-22-30-10-8-25(27)20-24/h1,4-8,10,20-23H,2-3,9,11-19H2
InChIKeyXIWVETQAHLIKOJ-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.43
Rot. Bonds7

About [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone

[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone (PubChem CID 132773480) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
PubChem CID132773480
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCCN2CCOCC2)c1)N1CCCC(Cc2ccc3cnccc3c2)CC1
InChIInChI=1S/C29H35N3O3/c33-29(26-4-1-5-28(21-26)35-18-15-31-13-16-34-17-14-31)32-11-2-3-23(9-12-32)19-24-6-7-27-22-30-10-8-25(27)20-24/h1,4-8,10,20-23H,2-3,9,11-19H2
InChIKeyXIWVETQAHLIKOJ-UHFFFAOYSA-N
XLogP4.43
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone with MolForge

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Related Compounds

[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124946567
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 110098883
[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940656
[(6S)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940655
[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124988569
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124975681
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150622
[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129457418
1-[2-[3-[4-(quinolin-6-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458822
1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454058
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011

Frequently Asked Questions

What is the IUPAC name of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
The IUPAC name of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone (CID 132773480) is [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone.
What is the SMILES notation for [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
The canonical SMILES for [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone is O=C(c1cccc(OCCN2CCOCC2)c1)N1CCCC(Cc2ccc3cnccc3c2)CC1.
What is the InChIKey of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
The InChIKey is XIWVETQAHLIKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c33-29(26-4-1-5-28(21-26)35-18-15-31-13-16-34-17-14-31)32-11-2-3-23(9-12-32)19-24-6-7-27-22-30-10-8-25(27)20-24/h1,4-8,10,20-23H,2-3,9,11-19H2.
What are the key properties of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone has a molecular weight of 473.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone is sourced from PubChem (CID 132773480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).