N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine

C14H16N4O3 — CID 43598911

IUPACN-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine
SMILESCO[C@H]1CNCC1Nc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H16N4O3/c1-21-13-8-15-7-12(13)17-14-5-2-9-6-10(18(19)20)3-4-11(9)16-14/h2-6,12-13,15H,7-8H2,1H3,(H,16,17)/t12?,13-/m0/s1
InChIKeyAIRWFDLDSYLLRQ-ABLWVSNPSA-N
MW288.31 g/mol
LogP1.54
Rot. Bonds4

About N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine

N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine (PubChem CID 43598911) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine.

Molecular Properties

Compound NameN-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine
PubChem CID43598911
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine
SMILESCO[C@H]1CNCC1Nc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H16N4O3/c1-21-13-8-15-7-12(13)17-14-5-2-9-6-10(18(19)20)3-4-11(9)16-14/h2-6,12-13,15H,7-8H2,1H3,(H,16,17)/t12?,13-/m0/s1
InChIKeyAIRWFDLDSYLLRQ-ABLWVSNPSA-N
XLogP1.54
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.54
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

N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine
CID 64589275
6-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)quinolin-2-amine
CID 80611490
N-(2-ethylsulfanylcyclopentyl)-6-nitroquinolin-2-amine
CID 133378444
N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitropyridin-2-amine
CID 62475877
N-(1-methylcyclopropyl)-6-nitroquinolin-2-amine
CID 113485576
N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine
CID 114988367
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690
6-nitro-N-propylquinolin-2-amine
CID 43450859
N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133306017
(4S)-N-(5-fluoro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine
CID 62378345
(4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine
CID 115471805
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 43598978

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine?
The IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine (CID 43598911) is N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine.
What is the SMILES notation for N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine?
The canonical SMILES for N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine is CO[C@H]1CNCC1Nc1ccc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine?
The InChIKey is AIRWFDLDSYLLRQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-13-8-15-7-12(13)17-14-5-2-9-6-10(18(19)20)3-4-11(9)16-14/h2-6,12-13,15H,7-8H2,1H3,(H,16,17)/t12?,13-/m0/s1.
What are the key properties of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine?
N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine has a molecular weight of 288.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine is sourced from PubChem (CID 43598911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).