N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide

C20H27N3O2 — CID 86990919

IUPACN-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC1CCN(CCCCNC(=O)c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C20H27N3O2/c1-15-8-12-23(13-9-15)11-5-4-10-21-20(25)18-14-16-6-2-3-7-17(16)19(24)22-18/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,21,25)(H,22,24)
InChIKeyVDZWAMBEANTQAI-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.77
Rot. Bonds6

About N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 86990919) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID86990919
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC NameN-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC1CCN(CCCCNC(=O)c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C20H27N3O2/c1-15-8-12-23(13-9-15)11-5-4-10-21-20(25)18-14-16-6-2-3-7-17(16)19(24)22-18/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,21,25)(H,22,24)
InChIKeyVDZWAMBEANTQAI-UHFFFAOYSA-N
XLogP2.77
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-1H-pyridine-2-carboxamide
CID 107261496
N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 119619169
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94121849
N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 86982130
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
1,5-dimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 5307091
N-[(3-hydroxycyclopentyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 103279780
N-[4-(4-methylpiperidin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 55814693
2,4,5-trimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 100709827
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-(2-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride
CID 120598863

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 86990919) is N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide is CC1CCN(CCCCNC(=O)c2cc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is VDZWAMBEANTQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-8-12-23(13-9-15)11-5-4-10-21-20(25)18-14-16-6-2-3-7-17(16)19(24)22-18/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 86990919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).