7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one

C14H16N4O3 — CID 146990380

IUPAC7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one
SMILESO=C1CN=C(NC2CCNCC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N4O3/c19-13-8-16-14(17-9-3-5-15-6-4-9)12-7-10(18(20)21)1-2-11(12)13/h1-2,7,9,15H,3-6,8H2,(H,16,17)
InChIKeyWLMUDAIFQJRKOS-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.88
Rot. Bonds2

About 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one

7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one (PubChem CID 146990380) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one.

Molecular Properties

Compound Name7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one
PubChem CID146990380
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one
SMILESO=C1CN=C(NC2CCNCC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N4O3/c19-13-8-16-14(17-9-3-5-15-6-4-9)12-7-10(18(20)21)1-2-11(12)13/h1-2,7,9,15H,3-6,8H2,(H,16,17)
InChIKeyWLMUDAIFQJRKOS-UHFFFAOYSA-N
XLogP0.88
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one?
The IUPAC name of 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one (CID 146990380) is 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one.
What is the SMILES notation for 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one?
The canonical SMILES for 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one is O=C1CN=C(NC2CCNCC2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one?
The InChIKey is WLMUDAIFQJRKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13-8-16-14(17-9-3-5-15-6-4-9)12-7-10(18(20)21)1-2-11(12)13/h1-2,7,9,15H,3-6,8H2,(H,16,17).
What are the key properties of 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one?
7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one has a molecular weight of 288.31 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1-(piperidin-4-ylamino)-3H-isoquinolin-4-one is sourced from PubChem (CID 146990380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).