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

C21H19N5O3 — CID 31539784

IUPACN-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
SMILESCOc1cccc([C@@H](Nc2ccc([N+](=O)[O-])c3cccnc23)c2nccn2C)c1
InChIInChI=1S/C21H19N5O3/c1-25-12-11-23-21(25)19(14-5-3-6-15(13-14)29-2)24-17-8-9-18(26(27)28)16-7-4-10-22-20(16)17/h3-13,19,24H,1-2H3/t19-/m1/s1
InChIKeyPBANGGMWTSNSFV-LJQANCHMSA-N
MW389.42 g/mol
LogP4.09
Rot. Bonds6

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

N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine (PubChem CID 31539784) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
PubChem CID31539784
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
SMILESCOc1cccc([C@@H](Nc2ccc([N+](=O)[O-])c3cccnc23)c2nccn2C)c1
InChIInChI=1S/C21H19N5O3/c1-25-12-11-23-21(25)19(14-5-3-6-15(13-14)29-2)24-17-8-9-18(26(27)28)16-7-4-10-22-20(16)17/h3-13,19,24H,1-2H3/t19-/m1/s1
InChIKeyPBANGGMWTSNSFV-LJQANCHMSA-N
XLogP4.09
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467708
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24541735
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
8-ethyl-4-[[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]quinoline-3-carbonitrile
CID 92864311
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea
CID 17493786
4-methoxy-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
CID 30160578
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylquinazolin-4-amine
CID 92535647
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5,6-dimethyl-1,2,4-triazin-3-amine
CID 131963630
5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 41082791

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine?
The IUPAC name of N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine (CID 31539784) is N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine.
What is the SMILES notation for N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine?
The canonical SMILES for N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine is COc1cccc([C@@H](Nc2ccc([N+](=O)[O-])c3cccnc23)c2nccn2C)c1.
What is the InChIKey of N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine?
The InChIKey is PBANGGMWTSNSFV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-25-12-11-23-21(25)19(14-5-3-6-15(13-14)29-2)24-17-8-9-18(26(27)28)16-7-4-10-22-20(16)17/h3-13,19,24H,1-2H3/t19-/m1/s1.
What are the key properties of N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine?
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine has a molecular weight of 389.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine is sourced from PubChem (CID 31539784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).