1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol

C22H24N4O3 — CID 133497066

IUPAC1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C22H24N4O3/c1-24(21-10-7-18-13-19(26(28)29)8-9-20(18)23-21)15-22(27)11-12-25(16-22)14-17-5-3-2-4-6-17/h2-10,13,27H,11-12,14-16H2,1H3
InChIKeyIFUMNEVTBXBMJX-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.22
Rot. Bonds6

About 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol

1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol (PubChem CID 133497066) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol
PubChem CID133497066
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C22H24N4O3/c1-24(21-10-7-18-13-19(26(28)29)8-9-20(18)23-21)15-22(27)11-12-25(16-22)14-17-5-3-2-4-6-17/h2-10,13,27H,11-12,14-16H2,1H3
InChIKeyIFUMNEVTBXBMJX-UHFFFAOYSA-N
XLogP3.22
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.22
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

1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
CID 138038007
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile
CID 133496965
1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol
CID 133497094
6-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloropyridine-2-carbonitrile
CID 133497042
1-benzyl-3-[[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497154
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 133497000
1-benzyl-3-[[(4,5-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497177
5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile
CID 133496991
1-benzyl-3-[[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497002
1-benzyl-3-[[methyl-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497001
1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol
CID 133497151

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol (CID 133497066) is 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol is CN(CC1(O)CCN(Cc2ccccc2)C1)c1ccc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol?
The InChIKey is IFUMNEVTBXBMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-24(21-10-7-18-13-19(26(28)29)8-9-20(18)23-21)15-22(27)11-12-25(16-22)14-17-5-3-2-4-6-17/h2-10,13,27H,11-12,14-16H2,1H3.
What are the key properties of 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol?
1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol has a molecular weight of 392.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 133497066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).