N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide

C19H25N3O2 — CID 119619169

IUPACN-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCCNC1CCCCCC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H25N3O2/c23-18-16-10-6-5-7-14(16)13-17(22-18)19(24)21-12-11-20-15-8-3-1-2-4-9-15/h5-7,10,13,15,20H,1-4,8-9,11-12H2,(H,21,24)(H,22,23)
InChIKeyRAVLHTOTQDFZTR-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.57
Rot. Bonds5

About N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 119619169) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID119619169
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCCNC1CCCCCC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H25N3O2/c23-18-16-10-6-5-7-14(16)13-17(22-18)19(24)21-12-11-20-15-8-3-1-2-4-9-15/h5-7,10,13,15,20H,1-4,8-9,11-12H2,(H,21,24)(H,22,23)
InChIKeyRAVLHTOTQDFZTR-UHFFFAOYSA-N
XLogP2.57
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94121849
N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 86990919
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide
CID 95580335
1-oxo-N-pyrrolidin-3-yl-2H-isoquinoline-3-carboxamide
CID 119449475
N-[(3-hydroxycyclopentyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 103279780
N-[2-(cycloheptylamino)ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 119620529
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
N-cyclohexyl-7-fluoro-1-oxo-2H-isoquinoline-3-carboxamide
CID 172901048
N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37143352
1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide
CID 24676450
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 119619169) is N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NCCNC1CCCCCC1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is RAVLHTOTQDFZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-18-16-10-6-5-7-14(16)13-17(22-18)19(24)21-12-11-20-15-8-3-1-2-4-9-15/h5-7,10,13,15,20H,1-4,8-9,11-12H2,(H,21,24)(H,22,23).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 119619169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).