[4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone

C30H35N3O2 — CID 132767826

IUPAC[4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
SMILESCC1(C(=O)N2CCCC(Cc3cccc4ccncc34)CC2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H35N3O2/c1-30(14-19-32(20-15-30)28(34)25-8-3-2-4-9-25)29(35)33-17-6-7-23(13-18-33)21-26-11-5-10-24-12-16-31-22-27(24)26/h2-5,8-12,16,22-23H,6-7,13-15,17-21H2,1H3
InChIKeyVQBRDQZMZORWQP-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.35
Rot. Bonds4

About [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone

[4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone (PubChem CID 132767826) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
PubChem CID132767826
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name[4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
SMILESCC1(C(=O)N2CCCC(Cc3cccc4ccncc34)CC2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H35N3O2/c1-30(14-19-32(20-15-30)28(34)25-8-3-2-4-9-25)29(35)33-17-6-7-23(13-18-33)21-26-11-5-10-24-12-16-31-22-27(24)26/h2-5,8-12,16,22-23H,6-7,13-15,17-21H2,1H3
InChIKeyVQBRDQZMZORWQP-UHFFFAOYSA-N
XLogP5.35
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone with MolForge

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Related Compounds

[4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
CID 125021151
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
(3-fluorophenyl)-[4-methyl-4-[(3R)-3-(pyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 124985103
pyridin-4-yl-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124970603
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 110098883
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone
CID 125000665
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
1-(1-benzoyl-3-methylpiperidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355365
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484

Frequently Asked Questions

What is the IUPAC name of [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone (CID 132767826) is [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone is CC1(C(=O)N2CCCC(Cc3cccc4ccncc34)CC2)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
The InChIKey is VQBRDQZMZORWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-30(14-19-32(20-15-30)28(34)25-8-3-2-4-9-25)29(35)33-17-6-7-23(13-18-33)21-26-11-5-10-24-12-16-31-22-27(24)26/h2-5,8-12,16,22-23H,6-7,13-15,17-21H2,1H3.
What are the key properties of [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
[4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone has a molecular weight of 469.63 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 132767826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).