(1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone

C20H21N3O2 — CID 71935286

IUPAC(1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone
SMILESCOc1nc(C(=O)N2CCC(n3cccc3)CC2)cc2ccccc12
InChIInChI=1S/C20H21N3O2/c1-25-19-17-7-3-2-6-15(17)14-18(21-19)20(24)23-12-8-16(9-13-23)22-10-4-5-11-22/h2-7,10-11,14,16H,8-9,12-13H2,1H3
InChIKeyMSSUDGBPVWMXIY-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.52
Rot. Bonds3

About (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone

(1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone (PubChem CID 71935286) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone
PubChem CID71935286
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone
SMILESCOc1nc(C(=O)N2CCC(n3cccc3)CC2)cc2ccccc12
InChIInChI=1S/C20H21N3O2/c1-25-19-17-7-3-2-6-15(17)14-18(21-19)20(24)23-12-8-16(9-13-23)22-10-4-5-11-22/h2-7,10-11,14,16H,8-9,12-13H2,1H3
InChIKeyMSSUDGBPVWMXIY-UHFFFAOYSA-N
XLogP3.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methoxyisoquinolin-3-yl)-(3-methoxypiperidin-1-yl)methanone
CID 75419494
(1-methoxyisoquinolin-3-yl)-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
CID 146125418
(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
CID 71877416
(1-methoxyisoquinolin-3-yl)-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 95151150
N-[1-(1-methoxyisoquinoline-3-carbonyl)piperidin-3-yl]butanamide
CID 60621042
(3S)-1-(1-methoxyisoquinoline-3-carbonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 97007368
phenyl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 2822452
(1-methoxyisoquinolin-3-yl)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone
CID 127918025
(4-methoxynaphthalen-1-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 119064875
(2R)-2-(4-methoxyphenoxy)-1-(4-pyrrol-1-ylpiperidin-1-yl)propan-1-one
CID 95148539
[1-(ethylamino)isoquinolin-3-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 62180973
(5-chlorothiophen-2-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 151434811

Frequently Asked Questions

What is the IUPAC name of (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone (CID 71935286) is (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone is COc1nc(C(=O)N2CCC(n3cccc3)CC2)cc2ccccc12.
What is the InChIKey of (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone?
The InChIKey is MSSUDGBPVWMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-25-19-17-7-3-2-6-15(17)14-18(21-19)20(24)23-12-8-16(9-13-23)22-10-4-5-11-22/h2-7,10-11,14,16H,8-9,12-13H2,1H3.
What are the key properties of (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone?
(1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone has a molecular weight of 335.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 71935286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).