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

C15H16N4O4 — CID 90284616

IUPAC[(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate
SMILESNC(=O)O[C@]1(c2c([N+](=O)[O-])cnc3ccccc23)CCCNC1
InChIInChI=1S/C15H16N4O4/c16-14(20)23-15(6-3-7-17-9-15)13-10-4-1-2-5-11(10)18-8-12(13)19(21)22/h1-2,4-5,8,17H,3,6-7,9H2,(H2,16,20)/t15-/m1/s1
InChIKeyIPYJWFYIHCWNQV-OAHLLOKOSA-N
MW316.32 g/mol
LogP1.82
Rot. Bonds3

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

[(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate (PubChem CID 90284616) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is [(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate
PubChem CID90284616
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name[(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate
SMILESNC(=O)O[C@]1(c2c([N+](=O)[O-])cnc3ccccc23)CCCNC1
InChIInChI=1S/C15H16N4O4/c16-14(20)23-15(6-3-7-17-9-15)13-10-4-1-2-5-11(10)18-8-12(13)19(21)22/h1-2,4-5,8,17H,3,6-7,9H2,(H2,16,20)/t15-/m1/s1
InChIKeyIPYJWFYIHCWNQV-OAHLLOKOSA-N
XLogP1.82
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.82
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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Related Compounds

[(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90281009
[(3S,5R)-3-(2-fluoro-3-nitro-4-pyridinyl)-5-methylpiperidin-3-yl] carbamate
CID 124110292
2-(3-Nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole
CID 19034688
benzyl 6,8-dihydro-3-nitro-5H-pyrano[3,4-b]pyridine-5-ylcarbamate
CID 25257027
benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-7-yl)carbamate
CID 25260447
benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate
CID 25260451
(4-nitrophenyl)methyl N-quinolin-3-ylcarbamate
CID 53823991
tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate
CID 58227665
6-Methyl-6-[3-(quinolin-8-ylamino)phenyl]morpholin-2-amine
CID 70556298
benzyl (3R)-3-[(3-nitroquinolin-4-yl)amino]butylcarbamate
CID 86633744
[(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate
CID 90284600
[(3S)-1-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate
CID 90284615

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate?
The IUPAC name of [(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate (CID 90284616) is [(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate is NC(=O)O[C@]1(c2c([N+](=O)[O-])cnc3ccccc23)CCCNC1.
What is the InChIKey of [(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate?
The InChIKey is IPYJWFYIHCWNQV-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16N4O4/c16-14(20)23-15(6-3-7-17-9-15)13-10-4-1-2-5-11(10)18-8-12(13)19(21)22/h1-2,4-5,8,17H,3,6-7,9H2,(H2,16,20)/t15-/m1/s1.
What are the key properties of [(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate?
[(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate has a molecular weight of 316.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90284616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).