5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide

C15H17N3O3 — CID 106238731

IUPAC5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide
SMILESNC(=O)CCCCNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H17N3O3/c16-14(19)3-1-2-5-17-15-11-8-13-12(20-9-21-13)7-10(11)4-6-18-15/h4,6-8H,1-3,5,9H2,(H2,16,19)(H,17,18)
InChIKeyALOSPOQBWXLTNQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.03
Rot. Bonds6

About 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide

5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide (PubChem CID 106238731) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide.

Molecular Properties

Compound Name5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide
PubChem CID106238731
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide
SMILESNC(=O)CCCCNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H17N3O3/c16-14(19)3-1-2-5-17-15-11-8-13-12(20-9-21-13)7-10(11)4-6-18-15/h4,6-8H,1-3,5,9H2,(H2,16,19)(H,17,18)
InChIKeyALOSPOQBWXLTNQ-UHFFFAOYSA-N
XLogP2.03
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
CID 82578337
methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate
CID 106537736
N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine
CID 106540394
1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol
CID 106541078
N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539486
N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543389
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(2-prop-2-ynylsulfanylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106430477
N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537856

Frequently Asked Questions

What is the IUPAC name of 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide?
The IUPAC name of 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide (CID 106238731) is 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide.
What is the SMILES notation for 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide?
The canonical SMILES for 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide is NC(=O)CCCCNc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide?
The InChIKey is ALOSPOQBWXLTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-14(19)3-1-2-5-17-15-11-8-13-12(20-9-21-13)7-10(11)4-6-18-15/h4,6-8H,1-3,5,9H2,(H2,16,19)(H,17,18).
What are the key properties of 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide?
5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide has a molecular weight of 287.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide is sourced from PubChem (CID 106238731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).