[(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate

C15H16N4O4 — CID 90284615

IUPAC[(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1CCCN(c2c([N+](=O)[O-])cnc3ccccc23)C1
InChIInChI=1S/C15H16N4O4/c16-15(20)23-10-4-3-7-18(9-10)14-11-5-1-2-6-12(11)17-8-13(14)19(21)22/h1-2,5-6,8,10H,3-4,7,9H2,(H2,16,20)/t10-/m0/s1
InChIKeyDHDPPLMMDWMHBM-JTQLQIEISA-N
MW316.32 g/mol
LogP2.21
Rot. Bonds3

About [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate

[(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate (PubChem CID 90284615) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate
PubChem CID90284615
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name[(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1CCCN(c2c([N+](=O)[O-])cnc3ccccc23)C1
InChIInChI=1S/C15H16N4O4/c16-15(20)23-10-4-3-7-18(9-10)14-11-5-1-2-6-12(11)17-8-13(14)19(21)22/h1-2,5-6,8,10H,3-4,7,9H2,(H2,16,20)/t10-/m0/s1
InChIKeyDHDPPLMMDWMHBM-JTQLQIEISA-N
XLogP2.21
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
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'}

Analyze [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate?
The IUPAC name of [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate (CID 90284615) is [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate is NC(=O)O[C@H]1CCCN(c2c([N+](=O)[O-])cnc3ccccc23)C1.
What is the InChIKey of [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate?
The InChIKey is DHDPPLMMDWMHBM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N4O4/c16-15(20)23-10-4-3-7-18(9-10)14-11-5-1-2-6-12(11)17-8-13(14)19(21)22/h1-2,5-6,8,10H,3-4,7,9H2,(H2,16,20)/t10-/m0/s1.
What are the key properties of [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate?
[(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate has a molecular weight of 316.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90284615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).