N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine

C21H22N4O3 — CID 97064167

IUPACN-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
SMILESCOc1ccccc1N1CC[C@H](CNc2ccc([N+](=O)[O-])c3cccnc23)C1
InChIInChI=1S/C21H22N4O3/c1-28-20-7-3-2-6-19(20)24-12-10-15(14-24)13-23-17-8-9-18(25(26)27)16-5-4-11-22-21(16)17/h2-9,11,15,23H,10,12-14H2,1H3/t15-/m1/s1
InChIKeyYHSJTWMOGHUKSM-OAHLLOKOSA-N
MW378.43 g/mol
LogP4.09
Rot. Bonds6

About N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine

N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine (PubChem CID 97064167) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
PubChem CID97064167
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
SMILESCOc1ccccc1N1CC[C@H](CNc2ccc([N+](=O)[O-])c3cccnc23)C1
InChIInChI=1S/C21H22N4O3/c1-28-20-7-3-2-6-19(20)24-12-10-15(14-24)13-23-17-8-9-18(25(26)27)16-5-4-11-22-21(16)17/h2-9,11,15,23H,10,12-14H2,1H3/t15-/m1/s1
InChIKeyYHSJTWMOGHUKSM-OAHLLOKOSA-N
XLogP4.09
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.09
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'}

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Related Compounds

N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
CID 71934671
5-nitro-N-(oxan-4-ylmethyl)quinolin-8-amine
CID 62350492
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 133360814
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133441320
N-(cyclohexylmethyl)-8-nitroquinolin-5-amine
CID 43386314
N-(cyclopropylmethyl)-2-[(5-nitroquinolin-8-yl)amino]acetamide
CID 133441769
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
CID 3119297
2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline
CID 133300539
N-(2-ethoxy-2-methylpropyl)-5-nitroquinolin-8-amine
CID 114942850
2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile
CID 125142212
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine?
The IUPAC name of N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine (CID 97064167) is N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine.
What is the SMILES notation for N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine?
The canonical SMILES for N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine is COc1ccccc1N1CC[C@H](CNc2ccc([N+](=O)[O-])c3cccnc23)C1.
What is the InChIKey of N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine?
The InChIKey is YHSJTWMOGHUKSM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-20-7-3-2-6-19(20)24-12-10-15(14-24)13-23-17-8-9-18(25(26)27)16-5-4-11-22-21(16)17/h2-9,11,15,23H,10,12-14H2,1H3/t15-/m1/s1.
What are the key properties of N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine?
N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine has a molecular weight of 378.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine is sourced from PubChem (CID 97064167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).