N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide

C17H21N3O3 — CID 50972312

IUPACN-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1ccc2[nH]c(=O)cc(C(=O)N[C@@H]3C[C@@H](CO)N(C)C3)c2c1
InChIInChI=1S/C17H21N3O3/c1-10-3-4-15-13(5-10)14(7-16(22)19-15)17(23)18-11-6-12(9-21)20(2)8-11/h3-5,7,11-12,21H,6,8-9H2,1-2H3,(H,18,23)(H,19,22)/t11-,12+/m1/s1
InChIKeyUMWWGJVWSJIGJE-NEPJUHHUSA-N
MW315.37 g/mol
LogP0.63
Rot. Bonds3

About N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide

N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 50972312) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
PubChem CID50972312
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1ccc2[nH]c(=O)cc(C(=O)N[C@@H]3C[C@@H](CO)N(C)C3)c2c1
InChIInChI=1S/C17H21N3O3/c1-10-3-4-15-13(5-10)14(7-16(22)19-15)17(23)18-11-6-12(9-21)20(2)8-11/h3-5,7,11-12,21H,6,8-9H2,1-2H3,(H,18,23)(H,19,22)/t11-,12+/m1/s1
InChIKeyUMWWGJVWSJIGJE-NEPJUHHUSA-N
XLogP0.63
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide (CID 50972312) is N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide is Cc1ccc2[nH]c(=O)cc(C(=O)N[C@@H]3C[C@@H](CO)N(C)C3)c2c1.
What is the InChIKey of N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is UMWWGJVWSJIGJE-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10-3-4-15-13(5-10)14(7-16(22)19-15)17(23)18-11-6-12(9-21)20(2)8-11/h3-5,7,11-12,21H,6,8-9H2,1-2H3,(H,18,23)(H,19,22)/t11-,12+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide?
N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 50972312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).