N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

C21H21ClN4O2 — CID 10318608

IUPACN-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESO=[N+]([O-])c1cc(Cl)ccc1CN1CCCC(Nc2cccc3cnccc23)C1
InChIInChI=1S/C21H21ClN4O2/c22-17-7-6-16(21(11-17)26(27)28)13-25-10-2-4-18(14-25)24-20-5-1-3-15-12-23-9-8-19(15)20/h1,3,5-9,11-12,18,24H,2,4,10,13-14H2
InChIKeyFSWVSUAZFBMYTB-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.87
Rot. Bonds5

About N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (PubChem CID 10318608) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
PubChem CID10318608
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESO=[N+]([O-])c1cc(Cl)ccc1CN1CCCC(Nc2cccc3cnccc23)C1
InChIInChI=1S/C21H21ClN4O2/c22-17-7-6-16(21(11-17)26(27)28)13-25-10-2-4-18(14-25)24-20-5-1-3-15-12-23-9-8-19(15)20/h1,3,5-9,11-12,18,24H,2,4,10,13-14H2
InChIKeyFSWVSUAZFBMYTB-UHFFFAOYSA-N
XLogP4.87
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (CID 10318608) is N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is O=[N+]([O-])c1cc(Cl)ccc1CN1CCCC(Nc2cccc3cnccc23)C1.
What is the InChIKey of N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The InChIKey is FSWVSUAZFBMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-7-6-16(21(11-17)26(27)28)13-25-10-2-4-18(14-25)24-20-5-1-3-15-12-23-9-8-19(15)20/h1,3,5-9,11-12,18,24H,2,4,10,13-14H2.
What are the key properties of N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine has a molecular weight of 396.88 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 10318608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).