[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone

C16H18N2O2 — CID 116603074

IUPAC[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone
SMILESNCC1(C(=O)c2cncc3ccccc23)CCOCC1
InChIInChI=1S/C16H18N2O2/c17-11-16(5-7-20-8-6-16)15(19)14-10-18-9-12-3-1-2-4-13(12)14/h1-4,9-10H,5-8,11,17H2
InChIKeyFGEUUHLJIIQSMG-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.17
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone

[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone (PubChem CID 116603074) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone
PubChem CID116603074
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone
SMILESNCC1(C(=O)c2cncc3ccccc23)CCOCC1
InChIInChI=1S/C16H18N2O2/c17-11-16(5-7-20-8-6-16)15(19)14-10-18-9-12-3-1-2-4-13(12)14/h1-4,9-10H,5-8,11,17H2
InChIKeyFGEUUHLJIIQSMG-UHFFFAOYSA-N
XLogP2.17
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone
CID 116604076
4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120543387
[3-(aminomethyl)oxetan-3-yl]-naphthalen-1-ylmethanone
CID 116922800
[1-(aminomethyl)cyclohexyl]-naphthalen-1-ylmethanone
CID 116600777
(1-ethoxycyclopentyl)-isoquinolin-4-ylmethanone
CID 116747833
[4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 116603183
[4-(aminomethyl)oxan-4-yl]-(2,3-dichlorophenyl)methanone
CID 116603072
4-isoquinolin-4-yloxan-4-amine
CID 63939578
4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
CID 116596552
[1-(aminomethyl)cycloheptyl]-isoquinolin-8-ylmethanone
CID 103133490
4-(aminomethyl)-N-(1-naphthalen-1-ylethyl)oxane-4-carboxamide;hydrochloride
CID 120919076
4-(aminomethyl)-N-(4-methoxy-3-pyridinyl)oxane-4-carboxamide
CID 120940433

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone (CID 116603074) is [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone is NCC1(C(=O)c2cncc3ccccc23)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone?
The InChIKey is FGEUUHLJIIQSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-11-16(5-7-20-8-6-16)15(19)14-10-18-9-12-3-1-2-4-13(12)14/h1-4,9-10H,5-8,11,17H2.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone?
[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone has a molecular weight of 270.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone is sourced from PubChem (CID 116603074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).