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

C30H35N3O2 — CID 125021151

IUPAC[4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
SMILESCC1(C(=O)N2CCC[C@H](Cc3cncc4ccccc34)CC2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H35N3O2/c1-30(14-18-32(19-15-30)28(34)24-9-3-2-4-10-24)29(35)33-16-7-8-23(13-17-33)20-26-22-31-21-25-11-5-6-12-27(25)26/h2-6,9-12,21-23H,7-8,13-20H2,1H3/t23-/m0/s1
InChIKeyYHUKYNAPCYIZOE-QHCPKHFHSA-N
MW469.63 g/mol
LogP5.35
Rot. Bonds4

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

[4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone (PubChem CID 125021151) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
PubChem CID125021151
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name[4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
SMILESCC1(C(=O)N2CCC[C@H](Cc3cncc4ccccc34)CC2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H35N3O2/c1-30(14-18-32(19-15-30)28(34)24-9-3-2-4-10-24)29(35)33-16-7-8-23(13-17-33)20-26-22-31-21-25-11-5-6-12-27(25)26/h2-6,9-12,21-23H,7-8,13-20H2,1H3/t23-/m0/s1
InChIKeyYHUKYNAPCYIZOE-QHCPKHFHSA-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-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
CID 132767826
1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454058
[3-(isoquinolin-4-ylmethyl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 118740162
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone
CID 125000665
[3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride
CID 119397317
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
1-(1-benzoyl-3-methylpiperidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355365
[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone
CID 120819831
(3-fluorophenyl)-[4-methyl-4-[(3R)-3-(pyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 124985103
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081

Frequently Asked Questions

What is the IUPAC name of [4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone (CID 125021151) is [4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone is CC1(C(=O)N2CCC[C@H](Cc3cncc4ccccc34)CC2)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
The InChIKey is YHUKYNAPCYIZOE-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-30(14-18-32(19-15-30)28(34)24-9-3-2-4-10-24)29(35)33-16-7-8-23(13-17-33)20-26-22-31-21-25-11-5-6-12-27(25)26/h2-6,9-12,21-23H,7-8,13-20H2,1H3/t23-/m0/s1.
What are the key properties of [4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
[4-[(4R)-4-(isoquinolin-4-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-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 125021151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).