N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C16H19N3O2 — CID 106543389

IUPACN-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESNC1CCCC1CNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C16H19N3O2/c17-13-3-1-2-11(13)8-19-16-12-7-15-14(20-9-21-15)6-10(12)4-5-18-16/h4-7,11,13H,1-3,8-9,17H2,(H,18,19)
InChIKeyXRFMJSOQENOGGE-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.50
Rot. Bonds3

About N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106543389) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106543389
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESNC1CCCC1CNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C16H19N3O2/c17-13-3-1-2-11(13)8-19-16-12-7-15-14(20-9-21-15)6-10(12)4-5-18-16/h4-7,11,13H,1-3,8-9,17H2,(H,18,19)
InChIKeyXRFMJSOQENOGGE-UHFFFAOYSA-N
XLogP2.50
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
N-[(2-aminocyclohexyl)methyl]-6-methoxyisoquinolin-1-amine
CID 106543382
N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537856
N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106542769
5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide
CID 106238731
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine
CID 106540364
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539486
N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537357

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106543389) is N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is NC1CCCC1CNc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is XRFMJSOQENOGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-13-3-1-2-11(13)8-19-16-12-7-15-14(20-9-21-15)6-10(12)4-5-18-16/h4-7,11,13H,1-3,8-9,17H2,(H,18,19).
What are the key properties of N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 285.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106543389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).