N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide

C30H33N4O6+ — CID 158002695

IUPACN-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide
SMILESCOC1=C(C(=O)NC2CCN(C(=O)C(C)(C)O)CC2)[NH2+]c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIInChI=1S/C30H32N4O6/c1-30(2,39)29(38)33-15-13-19(14-16-33)31-27(36)25-26(40-3)23-24(32-25)20-11-7-8-12-21(20)34(28(23)37)17-22(35)18-9-5-4-6-10-18/h4-12,19,32,39H,13-17H2,1-3H3,(H,31,36)/p+1
InChIKeyFDXPXMBBYGCCTM-UHFFFAOYSA-O
MW545.62 g/mol
LogP1.29
Rot. Bonds7

About N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide

N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide (PubChem CID 158002695) has the molecular formula C30H33N4O6+ and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide
PubChem CID158002695
Molecular FormulaC30H33N4O6+
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC NameN-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide
SMILESCOC1=C(C(=O)NC2CCN(C(=O)C(C)(C)O)CC2)[NH2+]c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIInChI=1S/C30H32N4O6/c1-30(2,39)29(38)33-15-13-19(14-16-33)31-27(36)25-26(40-3)23-24(32-25)20-11-7-8-12-21(20)34(28(23)37)17-22(35)18-9-5-4-6-10-18/h4-12,19,32,39H,13-17H2,1-3H3,(H,31,36)/p+1
InChIKeyFDXPXMBBYGCCTM-UHFFFAOYSA-O
XLogP1.29
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-[1-(2-methoxyacetyl)piperidin-4-yl]-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carboxamide
CID 143856764
tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate
CID 70973260
N-(azetidin-3-yl)-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 66893184
[3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid
CID 163986130
tert-butyl-[1-(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)piperidin-4-yl]carbamic acid
CID 66892968
N-(azetidin-3-yl)-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride
CID 66893183
N-[1-(2-hydroxyethyl)-2-methylpiperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carboxamide
CID 143856696
N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 58092879
tert-butyl 2-[3-[(3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]acetate
CID 58092822
methyl 2-[(4-benzamidopiperidine-1-carbonyl)amino]acetate
CID 142124553
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
N-[1-[2-(methylamino)acetyl]piperidin-4-yl]benzamide
CID 119698218

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide?
The IUPAC name of N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide (CID 158002695) is N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide?
The canonical SMILES for N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide is COC1=C(C(=O)NC2CCN(C(=O)C(C)(C)O)CC2)[NH2+]c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.
What is the InChIKey of N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide?
The InChIKey is FDXPXMBBYGCCTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N4O6/c1-30(2,39)29(38)33-15-13-19(14-16-33)31-27(36)25-26(40-3)23-24(32-25)20-11-7-8-12-21(20)34(28(23)37)17-22(35)18-9-5-4-6-10-18/h4-12,19,32,39H,13-17H2,1-3H3,(H,31,36)/p+1.
What are the key properties of N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide?
N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinolin-1-ium-2-carboxamide is sourced from PubChem (CID 158002695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).