N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide

C18H22N2O2 — CID 126435802

IUPACN-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
SMILESO=C(NCCCC[C@@H]1CCCO1)c1nccc2ccccc12
InChIInChI=1S/C18H22N2O2/c21-18(20-11-4-3-7-15-8-5-13-22-15)17-16-9-2-1-6-14(16)10-12-19-17/h1-2,6,9-10,12,15H,3-5,7-8,11,13H2,(H,20,21)/t15-/m1/s1
InChIKeyVKSGDJRRGHBVSA-OAHLLOKOSA-N
MW298.39 g/mol
LogP3.31
Rot. Bonds6

About N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide

N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide (PubChem CID 126435802) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
PubChem CID126435802
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
SMILESO=C(NCCCC[C@@H]1CCCO1)c1nccc2ccccc12
InChIInChI=1S/C18H22N2O2/c21-18(20-11-4-3-7-15-8-5-13-22-15)17-16-9-2-1-6-14(16)10-12-19-17/h1-2,6,9-10,12,15H,3-5,7-8,11,13H2,(H,20,21)/t15-/m1/s1
InChIKeyVKSGDJRRGHBVSA-OAHLLOKOSA-N
XLogP3.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
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-bromohexyl)isoquinoline-1-carboxamide
CID 107847868
N-(6-aminohexyl)isoquinoline-1-carboxamide
CID 107843824
2,6-dimethyl-N-[4-(oxolan-2-yl)butyl]pyridine-4-carboxamide
CID 131899729
6-methyl-N-[4-(oxolan-2-yl)butyl]pyridine-3-carboxamide
CID 135119031
5-chloro-N-[4-(oxolan-2-yl)butyl]pyridine-2-carboxamide
CID 131894667
N-(4-cyanobutyl)isoquinoline-1-carboxamide
CID 63296934
4-(furan-2-yl)-N-[4-(oxolan-2-yl)butyl]benzamide
CID 91781260
3-(3-fluoro-2-pyridinyl)-N-[4-[(2S)-oxolan-2-yl]butyl]benzamide
CID 126450624
N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
N-(cyclohexylmethyl)isoquinoline-1-carboxamide
CID 1438626
7-methyl-N-[4-[(2S)-oxolan-2-yl]butyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 126435888
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide
CID 95326524

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide (CID 126435802) is N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide is O=C(NCCCC[C@@H]1CCCO1)c1nccc2ccccc12.
What is the InChIKey of N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide?
The InChIKey is VKSGDJRRGHBVSA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O2/c21-18(20-11-4-3-7-15-8-5-13-22-15)17-16-9-2-1-6-14(16)10-12-19-17/h1-2,6,9-10,12,15H,3-5,7-8,11,13H2,(H,20,21)/t15-/m1/s1.
What are the key properties of N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide?
N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 126435802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).