4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one

C15H18ClN3O — CID 175825690

IUPAC4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one
SMILESNCc1cn(N2CCCCC2)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C15H18ClN3O/c16-12-4-5-13-14(8-12)11(9-17)10-19(15(13)20)18-6-2-1-3-7-18/h4-5,8,10H,1-3,6-7,9,17H2
InChIKeyVRGQVDSAEMHOHQ-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.24
Rot. Bonds2

About 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one

4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one (PubChem CID 175825690) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one
PubChem CID175825690
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one
SMILESNCc1cn(N2CCCCC2)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C15H18ClN3O/c16-12-4-5-13-14(8-12)11(9-17)10-19(15(13)20)18-6-2-1-3-7-18/h4-5,8,10H,1-3,6-7,9,17H2
InChIKeyVRGQVDSAEMHOHQ-UHFFFAOYSA-N
XLogP2.24
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one?
The IUPAC name of 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one (CID 175825690) is 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one is NCc1cn(N2CCCCC2)c(=O)c2ccc(Cl)cc12.
What is the InChIKey of 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one?
The InChIKey is VRGQVDSAEMHOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-12-4-5-13-14(8-12)11(9-17)10-19(15(13)20)18-6-2-1-3-7-18/h4-5,8,10H,1-3,6-7,9,17H2.
What are the key properties of 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one?
4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one has a molecular weight of 291.78 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-chloro-2-piperidin-1-ylisoquinolin-1-one is sourced from PubChem (CID 175825690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).